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3-((Z)-((Z)-5-(4-Hydroxybenzylidene)-3-methyl-4-oxothiazolidin-2ylidene)amino)benzoic Acid
ID: ALA2418568
Chembl Id: CHEMBL2418568
PubChem CID: 1854503
Max Phase: Preclinical
Molecular Formula: C18H14N2O4S
Molecular Weight: 354.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C18H14N2O4S/c1-20-16(22)15(9-11-5-7-14(21)8-6-11)25-18(20)19-13-4-2-3-12(10-13)17(23)24/h2-10,21H,1H3,(H,23,24)/b15-9-,19-18-
Standard InChI Key: ZRJFMNSBZWMJDT-FGLCSBSCSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 354.39 | Molecular Weight (Monoisotopic): 354.0674 | AlogP: 3.32 | #Rotatable Bonds: 3 |
Polar Surface Area: 90.20 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.90 | CX Basic pKa: 2.61 | CX LogP: 3.25 | CX LogD: 0.24 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.07 |
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] |