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1,2-bis(4-chlorophenyl)-5-hydroxy-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid (3-chlorophenyl)amide ID: ALA386705
Max Phase: Preclinical
Molecular Formula: C22H13Cl3N2O3
Molecular Weight: 459.72
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C1C(=C(O)c2cccc(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H13Cl3N2O3/c23-14-4-8-17(9-5-14)26-21(29)19(20(28)13-2-1-3-16(25)12-13)22(30)27(26)18-10-6-15(24)7-11-18/h1-12,28H
Standard InChI Key: YGRCROUBJOGZNZ-UHFFFAOYSA-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
Properties Molecular Weight: 459.72Molecular Weight (Monoisotopic): 457.9992AlogP: 5.91#Rotatable Bonds: 3Polar Surface Area: 60.85Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 5.18CX Basic pKa: CX LogP: 5.37CX LogD: 3.25Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.30Np Likeness Score: -0.59
References 1. Gilbert AM, Failli A, Shumsky J, Yang Y, Severin A, Singh G, Hu W, Keeney D, Petersen PJ, Katz AH.. (2006) Pyrazolidine-3,5-diones and 5-hydroxy-1H-pyrazol-3(2H)-ones, inhibitors of UDP-N-acetylenolpyruvyl glucosamine reductase., 49 (20): [PMID:17004716 ] [10.1021/jm060499t ]
