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2-(4'-((2, 4-dioxo-3-phenylimidazolidin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)acetic acid ID: ALA3739591
Chembl Id: CHEMBL3739591
PubChem CID: 127038371
Max Phase: Preclinical
Molecular Formula: C24H20N2O4
Molecular Weight: 400.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)Cc1ccc(-c2ccc(CN3CC(=O)N(c4ccccc4)C3=O)cc2)cc1
Standard InChI: InChI=1S/C24H20N2O4/c27-22-16-25(24(30)26(22)21-4-2-1-3-5-21)15-18-8-12-20(13-9-18)19-10-6-17(7-11-19)14-23(28)29/h1-13H,14-16H2,(H,28,29)
Standard InChI Key: FPLOJGZQNBWMRW-UHFFFAOYSA-N
Associated Targets(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: 400.43Molecular Weight (Monoisotopic): 400.1423AlogP: 3.95#Rotatable Bonds: 6Polar Surface Area: 77.92Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.65CX Basic pKa: ┄CX LogP: 3.66CX LogD: 0.98Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.64Np Likeness Score: -0.73
References 1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB. (2015) Identification of a novel class of autotaxin inhibitors through cross-screening, 6 (6): [10.1039/C5MD00081E ]