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4-(1-Amino-2-mercapto-ethyl)-benzoic acid ID: ALA26382
Chembl Id: CHEMBL26382
PubChem CID: 44276401
Max Phase: Preclinical
Molecular Formula: C9H11NO2S
Molecular Weight: 197.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NC(CS)c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C9H11NO2S/c10-8(5-13)6-1-3-7(4-2-6)9(11)12/h1-4,8,13H,5,10H2,(H,11,12)
Standard InChI Key: XMXYBQVLYKIFLI-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 197.26Molecular Weight (Monoisotopic): 197.0510AlogP: 1.31#Rotatable Bonds: 3Polar Surface Area: 63.32Molecular Species: ZWITTERIONHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.90CX Basic pKa: 9.04CX LogP: -1.04CX LogD: -1.05Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.64Np Likeness Score: -0.07
References 1. Chauvel EN, Coric P, Llorens-Cortès C, Wilk S, Roques BP, Fournié-Zaluski MC.. (1994) Investigation of the active site of aminopeptidase A using a series of new thiol-containing inhibitors., 37 (9): [PMID:7909847 ] [10.1021/jm00035a014 ] 2. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC.. (1998) Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain., 41 (18): [PMID:9719598 ] [10.1021/jm981015z ]