1,2-bis(4-chlorophenyl)-4-(3,4-dichlorobenzoyl)-5-hydroxy-1,2-dihydropyrazol-3-one

ID: ALA384984

Chembl Id: CHEMBL384984

PubChem CID: 16078811

Max Phase: Preclinical

Molecular Formula: C22H12Cl4N2O3

Molecular Weight: 494.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=C(O)c2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H12Cl4N2O3/c23-13-2-6-15(7-3-13)27-21(30)19(20(29)12-1-10-17(25)18(26)11-12)22(31)28(27)16-8-4-14(24)5-9-16/h1-11,29H

Standard InChI Key:  FJMWNNUEATXBRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA384984

   1,2-Bis(4-chlorophenyl)-4-(3,4-dichlorobenzoyl)-5-hydroxy-pyrazol-3-one

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: 494.16

Molecular Weight (Monoisotopic): 491.9602

AlogP: 6.56

#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: 4.96

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.66

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