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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK322699

Synonym: None

IUPAC Name: ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structure

SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCN=C1O)N=C(O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NOC(C)=C1)C(C)C)CC1=CC=C(F)C=C1

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InChI: InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1

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InChIKey: CAYJBRBGZBCZKO-BHGBQCOSSA-N

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Reference

PubChem CID: 6440352

CAS: 223537-30-2

NPASS: NPC478702

Source

Species Genus Family Order Class Phylum Kingdom Domain
Forsythia viridissima Forsythia Oleaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 598.6720000000004

TPSA？: 163.68

MolLogP？: 4.505520000000003

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii MIC 20000.0 nM 10.6019/CHEMBL4513161
Bos taurus Alpha-chymotrypsin Activity 100.0 % 10.1021/jm9805384
Bos taurus Trypsin I Activity 100.0 % 10.1021/jm9805384
Candida albicans Candida albicans MIC 20000.0 nM 10.6019/CHEMBL4513161
Canis lupus familiaris Canis familiaris T1/2 1.0 hr 10.1021/jm9805384
Chlorocebus sabaeus Vero CC50 50000.0 nM 10.1021/acs.jnatprod.8b00590
Coxsackievirus B3 Coxsackievirus B3 FC 200.0 None 10.1128/aac.00905-07
Coxsackievirus B3 Coxsackievirus B3 IC50 6600.0 nM 10.1021/acs.jnatprod.8b00590
Cryptococcus neoformans Cryptococcus neoformans MIC 20000.0 nM 10.6019/CHEMBL4513161
Echovirus E6 Echovirus E6 EC50 43.0 nM 10.1016/j.bmc.2008.06.015
Echovirus E9 Echovirus E9 EC50 15.0 nM 10.1016/j.bmc.2008.06.015
Enterovirus Enterovirus EC50 270.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 331.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 360.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 372.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 419.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 434.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 481.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 561.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 781.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 783.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 791.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 843.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 857.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 877.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 982.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 1247.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 1641.0 nM 10.1128/aac.00841-08
Enterovirus Enterovirus EC50 1725.0 nM 10.1128/aac.00841-08
Enterovirus A71 Enterovirus A71 EC50 9.0 nM 10.1016/j.bmcl.2016.05.036
Enterovirus A71 Enterovirus A71 EC50 14.0 nM 10.1016/j.bmcl.2015.11.002
Enterovirus A71 Enterovirus A71 EC50 14.0 nM 10.1021/acs.jmedchem.9b00387
Enterovirus A71 Enterovirus A71 EC50 41.0 nM 10.1021/acs.jmedchem.9b00387
Enterovirus A71 Genome polyprotein Activity nan None 10.1021/acs.jmedchem.8b01335
Escherichia coli Escherichia coli MIC 20000.0 nM 10.6019/CHEMBL4513161
Homo sapiens Calpain 1 Activity 100.0 % 10.1021/jm9805384
Homo sapiens Cathepsin B Activity 98.0 % 10.1021/jm9805384
Homo sapiens HEK293 CC50 20000.0 nM 10.6019/CHEMBL4513161
Homo sapiens HeLa CC50 50000.0 nM 10.1021/acs.jnatprod.8b00590
Homo sapiens HeLa CC50 100000.0 nM 10.1016/s0960-894x(01)00542-x
Homo sapiens HeLa EC50 5.0 nM 10.1016/s0960-894x(01)00542-x
Homo sapiens Homo sapiens Metabolism 27.0 % 10.1016/s0960-894x(01)00542-x
Homo sapiens Homo sapiens Metabolism 50.0 % 10.1016/s0960-894x(01)00542-x
Homo sapiens Homo sapiens T1/2 1.0 hr 10.1021/jm9805384
Homo sapiens Leukocyte elastase Activity 99.0 % 10.1021/jm9805384
Homo sapiens Thrombin Activity 100.0 % 10.1021/jm9805384
Homo sapiens WI-38 Cytostatic concentration 100.0 ug ml-1 10.1021/jm050343d
Human rhinovirus sp. Human rhinovirus A protease Activity nan None 10.1016/j.bmc.2007.12.030
Human rhinovirus sp. Human rhinovirus A protease EC50 5.0 nM 10.1021/jm9805384
Human rhinovirus sp. Human rhinovirus A protease EC50 5.0 nM 10.1021/jm990412m
Human rhinovirus sp. Human rhinovirus A protease EC90 0.02 uM 10.1021/jm9805384
Human rhinovirus sp. Human rhinovirus A protease EC90 0.03 uM 10.1021/jm9805384
Human rhinovirus sp. Human rhinovirus A protease EC90 0.041 uM 10.1021/jm9805384
Human rhinovirus sp. Human rhinovirus A protease EC90 0.1 uM 10.1021/jm9805384
Human rhinovirus sp. Human rhinovirus A protease IC50 23.0 nM 10.1016/j.bmcl.2004.05.021
Human rhinovirus sp. Human rhinovirus A protease K obs / 1 1090000.0 M-1 s-1 10.1021/jm9805384
Human rhinovirus sp. Human rhinovirus A protease K obs / 1 1090000.0 M-1 s-1 10.1021/jm990412m
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0012 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.0015 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.002 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 0.003 ug.mL-1 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. EC50 19.0 nM 10.1128/aac.00905-07
Human rhinovirus sp. Human rhinovirus sp. EC50 51.0 nM 10.1128/aac.00905-07
Human rhinovirus sp. Human rhinovirus sp. EC50 nan None 10.1128/aac.00905-07
Human rhinovirus sp. Human rhinovirus sp. K obs / 1 1090000.0 M-1 s-1 10.1016/s0960-894x(01)00542-x
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 1.0 None 10.1128/aac.00905-07
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 1.7 None 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 2.0 None 10.1021/ml2002955
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 2.0 None 10.1128/aac.00905-07
Human rhinovirus sp. Human rhinovirus sp. Ratio EC50 3.0 None 10.1128/aac.00905-07
Klebsiella pneumoniae Klebsiella pneumoniae MIC 20000.0 nM 10.6019/CHEMBL4513161
Mus musculus Mus musculus AUC 1.497 ng.hr.mL-1 10.1016/j.bmcl.2016.05.036
Mus musculus Plasma Stability 2.7 % 10.1016/j.bmcl.2016.05.036
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 20000.0 nM 10.6019/CHEMBL4513161
rhinovirus A16 rhinovirus A16 EC50 14.0 nM 10.1016/j.bmcl.2016.05.066
rhinovirus A16 rhinovirus A16 EC50 30.0 nM 10.1021/acs.jmedchem.7b00175
rhinovirus A1B rhinovirus A1B IC50 nan None 10.1021/acs.jnatprod.8b00590
rhinovirus A2 rhinovirus A2 EC50 0.012 ucm 10.1016/j.bmc.2007.12.030
rhinovirus A2 rhinovirus A2 EC50 12.0 nM 10.1016/j.bmcl.2016.05.066
rhinovirus A2 rhinovirus A2 EC50 30.0 nM 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 EC50 34.0 nM 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 EC50 44.0 nM 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 EC50 57.0 nM 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 EC50 67.0 nM 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 EC50 140.0 nM 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 EC50 nan None 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 Ratio EC50 1.0 None 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 Ratio EC50 2.0 None 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 Ratio EC50 3.0 None 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 Ratio EC50 5.0 None 10.1128/aac.00905-07
rhinovirus A2 rhinovirus A2 Ratio EC50 15.0 None 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 EC50 24.0 nM 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 EC50 83.0 nM 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 EC50 94.0 nM 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 EC50 nan None 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 Ratio EC50 3.0 None 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 Ratio EC50 4.0 None 10.1128/aac.00905-07
rhinovirus A39 rhinovirus A39 Ratio EC50 6.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Activity 88.2 % 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Activity 90.2 % 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Activity nan None 10.1021/acs.jmedchem.7b00175
rhinovirus B14 rhinovirus B14 EC50 0.013 ucm 10.1016/j.bmc.2007.12.030
rhinovirus B14 rhinovirus B14 EC50 13.0 nM 10.1016/j.bmcl.2021.127849
rhinovirus B14 rhinovirus B14 EC50 14.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 15.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 21.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 96.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 152.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 227.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 268.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 324.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 335.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 414.0 nM 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 EC50 nan None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 FC 31.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 1.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 3.5 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 5.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 7.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 10.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 11.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 15.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 16.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 20.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 30.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 40.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 60.0 None 10.1128/aac.00905-07
rhinovirus B14 rhinovirus B14 Ratio EC50 90.0 None 10.1128/aac.00905-07
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab IC50 20000.0 nM 10.1016/j.bmc.2020.115860
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 25100.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 25118.86 nM 10.6019/CHEMBL4651402
Staphylococcus aureus Staphylococcus aureus MIC 20000.0 nM 10.6019/CHEMBL4513161
None ADMET CL 40.74 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 104.71 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET CL 150.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET PPB 83.04 % 10.6019/CHEMBL3301361
None ADMET T1/2 0.03333 hr 10.1021/jm9805384
None ADMET T1/2 0.5 hr 10.1021/jm9805384
None ADMET T1/2 1.0 hr 10.1021/jm9805384
None Erythrocyte HC10 20.0 uM 10.6019/CHEMBL4513161
None NON-PROTEIN TARGET CC50 100000.0 nM 10.1021/jm9805384
None NON-PROTEIN TARGET EC50 5.65 nM 10.1016/j.ejmech.2016.10.019
None NON-PROTEIN TARGET EC50 14.0 nM 10.1016/j.bmcl.2016.05.066
None No relevant target LogD7.4 2.8 None 10.6019/CHEMBL3301361
None Unchecked EC50 23.0 nM 10.1021/acs.jmedchem.5b00762
None Unchecked IC50 1600.0 nM 10.1021/acs.jmedchem.9b00387
None Unchecked IC50 2300.0 nM 10.1021/acs.jmedchem.5b01013
None Unchecked IC50 2620.0 nM 10.1016/j.ejmech.2016.10.019
None Unchecked Inhibition 103.74 % 10.1016/j.ejmech.2016.10.019
None Unchecked K 147000.0 /M/s 10.1016/j.bmcl.2021.127849
None Unchecked Ratio CC50/IC50 7.6 None 10.1021/acs.jnatprod.8b00590

Metabolism Information