Navigation

name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323912

Synonym: None

IUPAC Name: 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid

Structure

SMILES: CC(C)(C)C(=O)OC1=CC=C(S(=O)(=O)NC2=CC=CC=C2C(O)=NCC(=O)O)C=C1

copy

InChI: InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)

copy

InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N

copy

Reference

PubChem CID: 107706

CAS: 127373-66-4

NPASS: NPC485592

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 434.47000000000014

TPSA？: 142.36

MolLogP？: 2.828100000000001

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Thrombin IC50 10000.0 nM 10.1016/j.bmc.2014.12.056
Cavia porcellus Cavia porcellus Inhibition 31.7 % 10.1016/s0960-894x(02)00393-1
Cavia porcellus Cavia porcellus Inhibition 51.8 % 10.1016/s0960-894x(02)00393-1
Cricetinae gen. sp. Cricetinae gen. sp. ID50 0.082 mg.kg-1 10.1021/jm990412m
Homo sapiens A549 IC50 nan None 10.1016/j.bmcl.2011.01.083
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-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 IC50 142200.0 nM 10.1124/dmd.112.047068
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 Cathepsin G IC50 10000.0 nM 10.1016/j.bmc.2014.12.056
Homo sapiens Cathepsin G IC50 100000.0 nM 10.1021/jm4011725
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 Estrogen receptor alpha 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 HEK-293T IC50 100000.0 nM 10.1021/jm4011725
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 -2.63 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 30.36 % 10.6019/CHEMBL4808148
Homo sapiens Kallikrein 1 IC50 2000.0 nM 10.1021/jm4011725
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Leukocyte elastase IC50 3.5 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 10.0 nM 10.1021/jm4011725
Homo sapiens Leukocyte elastase IC50 44.0 nM 10.1016/j.bmc.2011.06.036
Homo sapiens Leukocyte elastase IC50 44.0 nM 10.1016/s0960-894x(02)00393-1
Homo sapiens Leukocyte elastase IC50 44.0 nM 10.1021/acs.jmedchem.0c00776
Homo sapiens Leukocyte elastase IC50 44.0 nM 10.1021/jm990412m
Homo sapiens Leukocyte elastase IC50 50.0 nM 10.1016/j.bmc.2020.115836
Homo sapiens Leukocyte elastase IC50 50.0 nM None
Homo sapiens Leukocyte elastase IC50 70.0 nM 10.1016/j.bmc.2014.12.056
Homo sapiens Leukocyte elastase IC50 128.0 nM 10.1016/j.bmc.2020.115756
Homo sapiens Leukocyte elastase IC50 136.0 nM 10.1021/jm3017305
Homo sapiens Leukocyte elastase IC50 704.0 nM 10.1021/acs.jmedchem.1c01583
Homo sapiens Leukocyte elastase IC50 65040.0 nM None
Homo sapiens Leukocyte elastase IC50 338220.0 nM None
Homo sapiens Leukocyte elastase Inhibition nan % 10.1021/acsmedchemlett.7b00533
Homo sapiens Leukocyte elastase Inhibition nan % 10.1021/jm3017305
Homo sapiens Leukocyte elastase K 0.00113 /s 10.1021/acsmedchemlett.7b00533
Homo sapiens Leukocyte elastase K 30300.0 /M/s 10.1021/acsmedchemlett.7b00533
Homo sapiens Leukocyte elastase Ki 24.0 nM 10.1016/j.bmcl.2021.128380
Homo sapiens Leukocyte elastase Ki 37.0 nM 10.1021/acsmedchemlett.7b00533
Homo sapiens Leukocyte elastase Ki 200.0 nM 10.1021/acs.jmedchem.0c00776
Homo sapiens Leukocyte elastase Ki 200.0 nM 10.1021/jm990412m
Homo sapiens Leukocyte proteinase 3 IC50 340.0 nM 10.1016/j.bmc.2014.12.056
Homo sapiens Leukocyte proteinase 3 IC50 100000.0 nM 10.1021/jm4011725
Homo sapiens LoVo Inhibition 15.0 % 10.1016/j.bmcl.2011.01.083
Homo sapiens LoVo Inhibition 20.0 % 10.1016/j.bmcl.2011.01.083
Homo sapiens MCF7 Inhibition 61.0 % 10.1016/j.bmcl.2011.01.083
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 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 Plasma Stability nan % 10.1021/jm4011725
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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin IC50 2000.0 nM 10.1021/jm4011725
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Trypsin IC50 2000.0 nM 10.1021/jm4011725
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Urokinase-type plasminogen activator IC50 2000.0 nM 10.1021/jm4011725
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
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.1c01583
Mus musculus Mus musculus FC 1.0 None 10.1021/acs.jmedchem.1c01583
Mus musculus Mus musculus Inhibition nan % 10.1016/j.bmc.2014.12.056
Mus musculus Neutrophil elastase IC50 145.39 nM 10.1016/j.bmc.2014.12.056
Mus musculus NIH3T3 IC50 100000.0 nM 10.1021/jm4011725
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 Liver microsome T1/2 0.3317 hr 10.1021/jm4011725
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 11.1 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1753 None 10.1101/2020.04.21.054387
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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.02 % 10.6019/CHEMBL4495565
Sus scrofa Pancreatic elastase IC50 2185.17 nM 10.1016/j.bmc.2014.12.056
Sus scrofa Pancreatic elastase IC50 50000.0 nM 10.1021/jm4011725
None Neutrophil IC50 50.0 nM 10.1016/j.bmc.2014.12.056
None Neutrophil IC50 20000.0 nM 10.1016/j.bmc.2014.12.056
None Neutrophil IC50 50000.0 nM 10.1021/np500057b
None NON-PROTEIN TARGET Potency 33.5 nM None
None NON-PROTEIN TARGET Potency 1495.0 nM None
None NON-PROTEIN TARGET Potency 4213.5 nM None
None No relevant target Stability nan % 10.1021/jm4011725
None Unchecked Activity 55.1 % 10.1021/jm3017305
None Unchecked Activity nan None 10.1021/acs.jmedchem.0c01683
None Unchecked IC50 44.0 nM 10.1021/acs.jmedchem.1c01583
None Unchecked IC50 1947.06 nM 10.1016/j.bmc.2014.12.056
None Unchecked IC50 2000.0 nM 10.1021/jm4011725
None Unchecked IC50 2810.0 nM 10.1021/jm3017305
None Unchecked IC50 2960.0 nM 10.1021/acs.jmedchem.1c01583
None Unchecked IC50 4084.0 nM 10.1021/jm3017305
None Unchecked IC50 10000.0 nM 10.1016/j.bmc.2014.12.056
None Unchecked IC50 10000.0 nM 10.1021/jm3017305
None Unchecked Ratio IC50 5.2 None 10.1016/j.bmc.2014.12.056
None Unchecked Ratio IC50 29.94 None 10.1016/j.bmc.2014.12.056
None Unchecked Ratio IC50 153.75 None 10.1016/j.bmc.2014.12.056

Metabolism Information