1,2-bis(4-chlorophenyl)-3,5-dioxo-N-phenylpyrazolidine-4-carboxamide

ID: ALA216257

Chembl Id: CHEMBL216257

PubChem CID: 16049809

Max Phase: Preclinical

Molecular Formula: C22H14Cl2N2O3

Molecular Weight: 425.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=C(O)c2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H14Cl2N2O3/c23-15-6-10-17(11-7-15)25-21(28)19(20(27)14-4-2-1-3-5-14)22(29)26(25)18-12-8-16(24)9-13-18/h1-13,27H

Standard InChI Key:  DZXPJRHNZRWVSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA216257

   1,2-bis(4-chlorophenyl)-3,5-dioxo-N-phenylpyrazolidine-4-carboxamide

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: 425.27

Molecular Weight (Monoisotopic): 424.0381

AlogP: 5.26

#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: 5.63

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -0.43

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