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(Z)-3-(5-((5-(3-cyanophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid ID: ALA4216107
Chembl Id: CHEMBL4216107
PubChem CID: 145973049
Max Phase: Preclinical
Molecular Formula: C18H12N2O4S2
Molecular Weight: 384.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1
Standard InChI: InChI=1S/C18H12N2O4S2/c19-10-11-2-1-3-12(8-11)14-5-4-13(24-14)9-15-17(23)20(18(25)26-15)7-6-16(21)22/h1-5,8-9H,6-7H2,(H,21,22)/b15-9+
Standard InChI Key: CATXMGHCDKCVDR-OQLLNIDSSA-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: 384.44Molecular Weight (Monoisotopic): 384.0238AlogP: 3.49#Rotatable Bonds: 5Polar Surface Area: 94.54Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.40CX Basic pKa: ┄CX LogP: 3.16CX LogD: 0.28Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.62Np Likeness Score: -1.91
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 ]