Navigation

name Structure Reference Source Properties Activities Metabolism

6-[(2-carboxy-1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

AlkaPlorer ID: AK002516

Synonym: None

IUPAC Name: (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structure

SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O

copy

InChI: InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1

copy

InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N

copy

Properties Information

Molecule Weight: 378.4060000000001

TPSA？: 127.5

MolLogP？: 1.3268

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus fumigatus Aspergillus fumigatus MIC50 200.0 ug.mL-1 10.1016/j.bmcl.2007.08.021
Brachyspira pilosicoli Class D beta-lactamase Kcat 1.1 /s 10.1128/aac.00684-07
Brachyspira pilosicoli Class D beta-lactamase Kcat/Km 6.5 10'4/M/s 10.1128/aac.00684-07
Brachyspira pilosicoli Class D beta-lactamase Km 17000.0 nM 10.1128/aac.00684-07
Burkholderia pseudomallei Burkholderia pseudomallei MIC 512.0 ug.mL-1 10.1128/aac.01803-09
Campylobacter coli Campylobacter coli MIC 32.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter coli Campylobacter coli MIC 128.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter coli Campylobacter coli MIC 256.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter coli Campylobacter coli MIC50 128.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter coli Campylobacter coli MIC90 256.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 1.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 4.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 8.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 16.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 32.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 64.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 128.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC 256.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC50 128.0 ug.mL-1 10.1128/aac.01655-08
Campylobacter jejuni Campylobacter jejuni MIC90 256.0 ug.mL-1 10.1128/aac.01655-08
Chlorocebus sabaeus Vero C1008 CC50 20000.0 nM 10.6019/CHEMBL4651402
Chlorocebus sabaeus Vero C1008 pCC50 4.7 None 10.6019/CHEMBL4651402
Chryseobacterium indologenes IND-like metallo-beta-lactamase Kcat/Km 5.3 10'4/M/s 10.1128/aac.01607-08
Chryseobacterium indologenes Metallo-beta-lactamase IND-6 Kcat 210.0 /s 10.1128/aac.01607-08
Chryseobacterium indologenes Metallo-beta-lactamase IND-6 Kcat/Km 7.0 10'6/M/s 10.1128/aac.01607-08
Chryseobacterium indologenes Metallo-beta-lactamase IND-6 Km 30000.0 nM 10.1128/aac.01607-08
Enterobacter cloacae Enterobacter cloacae MIC 6.2 ug.mL-1 10.1021/jm00178a011
Enterobacter cloacae Enterobacter cloacae MIC 32.0 ug.mL-1 10.1021/jm00155a004
Enterobacter cloacae Enterobacter cloacae MIC 125.0 ug.mL-1 10.1021/jm00155a004
Enterococcus faecalis Enterococcus faecalis MIC 100.0 ug.mL-1 10.1021/jm00178a011
Escherichia coli Beta-lactamase SCO-1 Activity 78.0 None 10.1128/aac.01439-06
Escherichia coli Beta-lactamase TEM Activity 15.0 None 10.1128/aac.01439-06
Escherichia coli Escherichia coli MBC 20.0 uM 10.1021/jm060492b
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1128/aac.01439-06
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1128/aac.01677-09
Escherichia coli Escherichia coli MIC 1.56 ug.mL-1 10.1016/j.ejmech.2012.03.008
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1128/aac.01472-06
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1128/aac.01677-09
Escherichia coli Escherichia coli MIC 4.0 ug.mL-1 10.1021/jm00155a004
Escherichia coli Escherichia coli MIC 4.0 ug.mL-1 10.1128/aac.01472-06
Escherichia coli Escherichia coli MIC 4.0 ug.mL-1 10.1128/aac.01677-09
Escherichia coli Escherichia coli MIC 6.2 ug.mL-1 10.1021/jm00178a011
Escherichia coli Escherichia coli MIC 6.3 ug.mL-1 10.1021/jm00219a010
Escherichia coli Escherichia coli MIC 8.0 ug.mL-1 10.1021/jm00155a004
Escherichia coli Escherichia coli MIC 8.0 ug.mL-1 10.1128/aac.01677-09
Escherichia coli Escherichia coli MIC 16.0 ug.mL-1 10.1128/aac.01472-06
Escherichia coli Escherichia coli MIC 32.0 ug.mL-1 10.1021/jm00155a004
Escherichia coli Escherichia coli MIC 32.0 ug.mL-1 10.1128/aac.01472-06
Escherichia coli Escherichia coli MIC 63.0 ug.mL-1 10.1021/jm00155a004
Escherichia coli Escherichia coli MIC 64.0 ug.mL-1 10.1128/aac.01439-06
Escherichia coli Escherichia coli MIC 125.0 ug.mL-1 10.1021/jm00155a004
Escherichia coli Escherichia coli MIC 128.0 ug.mL-1 10.1128/aac.01439-06
Escherichia coli Escherichia coli MIC 20000.0 nM 10.1021/jm060492b
Escherichia coli Escherichia coli MIC50 200.0 ug.mL-1 10.1016/j.bmcl.2007.08.021
Escherichia coli Escherichia coli PD50 25.0 mg kg-1 10.1021/jm00219a010
Escherichia coli Escherichia coli Ratio 1.0 None 10.1016/j.ejmech.2012.03.008
Escherichia coli Escherichia coli Ratio 1.0 None 10.1021/jm060492b
Flavobacterium meningosepticum Carbapenem-hydrolyzing beta-lactamase BlaB-1 Kcat/Km 6.1 10'6/M/s 10.1128/aac.01607-08
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 0.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 2.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 4.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 4.5 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 7.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 8.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 12.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Acyl-CoA:dihydroxyacetonephosphateacyltransferase Radius of inhibition zone 13.0 mM 10.1016/s0960-894x(98)00149-8
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 210000.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -50.19 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -6.4 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens CL 1.9 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 1.9 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 3.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 8 Inhibition 70.0 % 10.1124/dmd.112.049569
Homo sapiens Solute carrier family 22 member 8 Inhibition nan % 10.1124/dmd.112.049569
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Klebsiella aerogenes Klebsiella aerogenes MIC 6.2 ug.mL-1 10.1021/jm00178a011
Klebsiella aerogenes Klebsiella aerogenes MIC 12.5 ug.mL-1 10.1021/jm00219a010
Klebsiella pneumoniae Klebsiella pneumoniae MIC 6.2 ug.mL-1 10.1021/jm00178a011
Klebsiella pneumoniae Klebsiella pneumoniae MIC 6.3 ug.mL-1 10.1021/jm00219a010
Klebsiella pneumoniae Klebsiella pneumoniae MIC 125.0 ug.mL-1 10.1021/jm00155a004
Klebsiella pneumoniae Klebsiella pneumoniae MIC50 200.0 ug.mL-1 10.1016/j.bmcl.2007.08.021
Listeria monocytogenes Listeria monocytogenes IZ 36.7 mm 10.1128/aac.00503-10
Listeria monocytogenes Listeria monocytogenes IZ 43.0 mm 10.1128/aac.00503-10
Morganella morganii Morganella morganii MIC 0.8 ug.mL-1 10.1021/jm00219a010
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Solute carrier family 22 member 6 Inhibition nan % 10.1124/dmd.112.049569
Mus musculus Solute carrier family 22 member 8 Inhibition nan % 10.1124/dmd.112.049569
Mus musculus Solute carrier family 22 member 8 PPB nan % 10.1124/dmd.112.049569
Mycolicibacterium smegmatis Mycolicibacterium smegmatis MIC 512.0 ug.mL-1 10.1016/j.ejmech.2016.12.060
Proteus mirabilis Proteus mirabilis MIC 0.5 ug.mL-1 10.1021/jm00155a004
Proteus mirabilis Proteus mirabilis MIC 0.8 ug.mL-1 10.1021/jm00178a011
Proteus vulgaris Proteus vulgaris MIC50 200.0 ug.mL-1 10.1016/j.bmcl.2007.08.021
Providencia rettgeri Providencia rettgeri MIC 0.5 ug.mL-1 10.1021/jm00155a004
Providencia rettgeri Providencia rettgeri MIC 16.0 ug.mL-1 10.1021/jm00155a004
Providencia stuartii Providencia stuartii MIC 1.0 ug.mL-1 10.1021/jm00155a004
Providencia stuartii Providencia stuartii MIC 8.0 ug.mL-1 10.1021/jm00155a004
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat 185.0 /s 10.1128/aac.00166-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat/Km 0.9 /uM/s 10.1128/aac.00166-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Km 205000.0 nM 10.1128/aac.00166-08
Pseudomonas aeruginosa Metallo-b-lactamase Kcat 1200.0 /s 10.1128/aac.00166-08
Pseudomonas aeruginosa Metallo-b-lactamase Kcat/Km 14.0 /uM/s 10.1128/aac.00166-08
Pseudomonas aeruginosa Metallo-b-lactamase Km 84000.0 nM 10.1128/aac.00166-08
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1128/aac.01472-06
Pseudomonas aeruginosa Pseudomonas aeruginosa FICI nan None 10.1128/aac.01071-07
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 0.78 ug.mL-1 10.1128/aac.00511-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 0.8 ug.mL-1 10.1021/jm00178a011
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 1.56 ug.mL-1 10.1128/aac.00511-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 8.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 12.5 ug.mL-1 10.1128/aac.00511-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 16.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 16.0 ug.mL-1 10.1128/aac.01472-06
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 32.0 ug.mL-1 10.1021/jm00155a004
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 32.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 32.0 ug.mL-1 10.1128/aac.00822-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 50.0 ug.mL-1 10.1021/jm00219a010
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 50.0 ug.mL-1 10.1128/aac.00511-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 60.0 ug.mL-1 10.1128/aac.01071-07
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 63.0 ug.mL-1 10.1021/jm00219a010
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 64.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 64.0 ug.mL-1 10.1128/aac.00893-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 64.0 ug.mL-1 10.1128/aac.01472-06
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 125.0 ug.mL-1 10.1021/jm00155a004
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 125.0 ug.mL-1 10.1021/jm00219a010
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 128.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 128.0 ug.mL-1 10.1128/aac.00822-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 200.0 ug.mL-1 10.1128/aac.00511-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 256.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 256.0 ug.mL-1 10.1128/aac.00822-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 256.0 ug.mL-1 10.1128/aac.00893-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 256.0 ug.mL-1 10.1128/aac.01472-06
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 500.0 ug.mL-1 10.1021/jm00219a010
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 512.0 ug.mL-1 10.1128/aac.00816-09
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 1024.0 ug.mL-1 10.1128/aac.01472-06
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 2240.0 ug.mL-1 10.1128/aac.01071-07
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Solute carrier family 22 member 6 Ki 500000.0 nM None
Salmonella enterica subsp. enterica Salmonella enterica subsp. enterica MIC 8.0 ug.mL-1 10.1128/aac.00854-07
Salmonella enterica subsp. enterica Salmonella enterica subsp. enterica MIC 10.0 ug.mL-1 10.1128/aac.00854-07
Salmonella enterica subsp. enterica serovar Paratyphi A Salmonella paratyphi MIC 6.3 ug.mL-1 10.1021/jm00219a010
Salmonella enterica subsp. enterica serovar Typhimurium Salmonella typhimurium MIC 8.0 ug.mL-1 10.1128/aac.01472-06
Salmonella enterica subsp. enterica serovar Typhimurium Salmonella typhimurium Ratio 4.0 None 10.1016/j.ejmech.2012.03.008
Serratia marcescens Serratia marcescens MIC 3.13 ug.mL-1 10.1128/aac.00631-09
Serratia marcescens Serratia marcescens MIC 6.25 ug.mL-1 10.1128/aac.00631-09
Serratia marcescens Serratia marcescens MIC 16.0 ug.mL-1 10.1021/jm00155a004
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Staphylococcus aureus Staphylococcus aureus MIC 0.0625 ug.mL-1 10.1016/j.bmc.2010.02.005
Staphylococcus aureus Staphylococcus aureus MIC 0.4 ug.mL-1 10.1021/jm00178a011
Staphylococcus aureus Staphylococcus aureus MIC 1.0 ug.mL-1 10.1021/jm00155a004
Staphylococcus aureus Staphylococcus aureus MIC 1.0 ug.mL-1 10.1128/aac.01472-06
Staphylococcus aureus Staphylococcus aureus MIC 2.0 ug.mL-1 10.1021/jm00155a004
Staphylococcus aureus Staphylococcus aureus MIC 3.1 ug.mL-1 10.1021/jm00219a010
Staphylococcus aureus Staphylococcus aureus MIC 4.0 ug.mL-1 10.1021/jm00155a004
Staphylococcus aureus Staphylococcus aureus MIC 8.0 ug.mL-1 10.1021/jm00155a004
Staphylococcus aureus Staphylococcus aureus MIC 25.0 ug.mL-1 10.1021/jm00178a011
Staphylococcus aureus Staphylococcus aureus MIC 32.0 ug.mL-1 10.1128/aac.01472-06
Staphylococcus aureus Staphylococcus aureus MIC 125.0 ug.mL-1 10.1021/jm00155a004
Staphylococcus aureus Staphylococcus aureus MIC 512.0 ug.mL-1 10.1128/aac.01472-06
Staphylococcus aureus Staphylococcus aureus MIC50 200.0 ug.mL-1 10.1016/j.bmcl.2007.08.021
Stenotrophomonas maltophilia Stenotrophomonas maltophilia Activity nan None 10.1128/aac.00682-07
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 2.0 ug.mL-1 10.1128/aac.01283-09
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 4.0 ug.mL-1 10.1128/aac.01283-09
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 8.0 ug.mL-1 10.1128/aac.01283-09
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 64.0 ug.mL-1 10.1128/aac.00682-07
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 512.0 ug.mL-1 10.1128/aac.01283-09
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 1024.0 ug.mL-1 10.1128/aac.00682-07
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 1024.0 ug.mL-1 10.1128/aac.01283-09
Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC 1024.0 ug.mL-1 10.1128/aac.01513-08
Stenotrophomonas maltophilia Stenotrophomonas maltophilia Ratio 3.4 None 10.1128/aac.00682-07
Streptococcus pneumoniae Streptococcus pneumoniae MIC 0.4 ug.mL-1 10.1021/jm00178a011
Streptococcus pyogenes Streptococcus pyogenes MIC 0.1 ug.mL-1 10.1021/jm00178a011
None ADMET CL 1.9 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 3.39 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 6.92 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET MRT 1.5 hr 10.1124/dmd.108.020479
None ADMET PPB 45.41 % 10.6019/CHEMBL3301361
None ADMET T1/2 1.0 hr 10.1016/j.ejmech.2020.112829
None ADMET T1/2 1.1 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.17 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None NON-PROTEIN TARGET Fu 0.52 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.7 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 13.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 56.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET MIC 6.2 ug.mL-1 10.1021/jm00178a011
None Unchecked Activity 6.3 % 10.1128/aac.00083-07
None Unchecked Activity 146.0 None 10.1128/aac.01439-06
None Unchecked Hepatotoxicity (acute) 5.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 5.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Kcat 6.0 /s 10.1128/aac.01145-07
None Unchecked Kcat 16.96 /s 10.1128/aac.00083-07
None Unchecked Kcat 170.0 /s 10.1128/aac.00166-08
None Unchecked Kcat/Km 0.053 /uM/s 10.1128/aac.00083-07
None Unchecked Kcat/Km 0.4 None 10.1128/aac.01145-07
None Unchecked Kcat/Km 2.3 /uM/s 10.1128/aac.00166-08
None Unchecked Kcat/Km 24.0 /mM/s 10.1128/aac.01145-07
None Unchecked Km 75000.0 nM 10.1128/aac.00166-08
None Unchecked Km 245000.0 nM 10.1128/aac.01145-07
None Unchecked Km 320000.0 nM 10.1128/aac.00083-07

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT006865 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O>>CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O enzymemap_76117
AKRT006866 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O>>CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O.O=C(O)C(C(=O)O)c1ccccc1 None
AKRT006867 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O>>O=C(O)C(C(=O)O)c1ccccc1 enzymemap_76117