1,2-bis(3-chlorophenyl)pyrazolidine-3,5-dione

ID: ALA217337

Chembl Id: CHEMBL217337

Max Phase: Preclinical

Molecular Formula: C15H10Cl2N2O2

Molecular Weight: 321.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(=O)N(c2cccc(Cl)c2)N1c1cccc(Cl)c1

Standard InChI:  InChI=1S/C15H10Cl2N2O2/c16-10-3-1-5-12(7-10)18-14(20)9-15(21)19(18)13-6-2-4-11(17)8-13/h1-8H,9H2

Standard InChI Key:  RATWLGHYRIQFQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA217337

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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: 321.16

Molecular Weight (Monoisotopic): 320.0119

AlogP: 3.68

#Rotatable Bonds: 2

Polar Surface Area: 40.62

Molecular Species: ACID

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.92

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.73

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