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3-((Z)-((Z)-5-(4-Hydroxybenzylidene)-3-propyl-4-oxothiazolidin-2ylidene)amino)benzoic Acid ID: ALA2418545
Chembl Id: CHEMBL2418545
PubChem CID: 71818877
Max Phase: Preclinical
Molecular Formula: C20H18N2O4S
Molecular Weight: 382.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C20H18N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)/b17-11-,21-20-
Standard InChI Key: FWOZHBMXSKBHCU-ICSPAVNMSA-N
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: 382.44Molecular Weight (Monoisotopic): 382.0987AlogP: 4.10#Rotatable Bonds: 5Polar Surface Area: 90.20Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.87CX Basic pKa: 2.34CX LogP: 4.21CX LogD: 1.12Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.76Np Likeness Score: -1.22
References 1. Poyraz O, Jeankumar VU, Saxena S, Schnell R, Haraldsson M, Yogeeswari P, Sriram D, Schneider G.. (2013) Structure-guided design of novel thiazolidine inhibitors of O-acetyl serine sulfhydrylase from Mycobacterium tuberculosis., 56 (16): [PMID:23879381 ] [10.1021/jm400710k ]