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

ID: ALA412707

Chembl Id: CHEMBL412707

PubChem CID: 44417306

Max Phase: Preclinical

Molecular Formula: C23H13Cl2N3O3

Molecular Weight: 450.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C23H13Cl2N3O3/c24-16-5-9-18(10-6-16)27-22(30)20(21(29)15-3-1-14(13-26)2-4-15)23(31)28(27)19-11-7-17(25)8-12-19/h1-12,29H

Standard InChI Key:  SISHEYCTVXYANN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA412707

   1,2-bis(4-chlorophenyl)-5-hydroxy-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid (4-cyanophenyl)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: 450.28

Molecular Weight (Monoisotopic): 449.0334

AlogP: 5.13

#Rotatable Bonds: 3

Polar Surface Area: 84.64

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.20

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.72

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