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(Z)-3-(4-Oxo-5-(4-phenoxybenzylidene)-2-thioxothiazolidin-3-yl)propanoic acid ID: ALA4216690
Chembl Id: CHEMBL4216690
PubChem CID: 18754364
Max Phase: Preclinical
Molecular Formula: C19H15NO4S2
Molecular Weight: 385.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
Standard InChI: InChI=1S/C19H15NO4S2/c21-17(22)10-11-20-18(23)16(26-19(20)25)12-13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,22)/b16-12-
Standard InChI Key: KXVHHUCLRNIFPQ-VBKFSLOCSA-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: 385.47Molecular Weight (Monoisotopic): 385.0442AlogP: 4.15#Rotatable Bonds: 6Polar Surface Area: 66.84Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.97CX Basic pKa: ┄CX LogP: 4.18CX LogD: 1.00Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.60Np Likeness Score: -1.33
References 1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F.. (2018) Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO)., 28 (6): [PMID:29459206 ] [10.1016/j.bmcl.2018.02.027 ]