1,2-bis(4-chlorophenyl)-5-hydroxy-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid (2-chlorophenyl)amide

ID: ALA216194

Chembl Id: CHEMBL216194

PubChem CID: 44417294

Max Phase: Preclinical

Molecular Formula: C22H13Cl3N2O3

Molecular Weight: 459.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=C(O)c2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H13Cl3N2O3/c23-13-5-9-15(10-6-13)26-21(29)19(20(28)17-3-1-2-4-18(17)25)22(30)27(26)16-11-7-14(24)8-12-16/h1-12,28H

Standard InChI Key:  JWBPJCVPKNTSNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA216194

   1,2-bis(4-chlorophenyl)-5-hydroxy-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid (2-chlorophenyl)amide

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

Calculated Properties

Molecular Weight: 459.72

Molecular Weight (Monoisotopic): 457.9992

AlogP: 5.91

#Rotatable Bonds: 3

Polar Surface Area: 60.85

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -0.56

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]

Source

Source(1):

• Scientific Literature