1,2-bis(3,4-dichlorophenyl)pyrazolidine-3,5-dione

ID: ALA425454

Chembl Id: CHEMBL425454

Max Phase: Preclinical

Molecular Formula: C15H8Cl4N2O2

Molecular Weight: 390.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)N1c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C15H8Cl4N2O2/c16-10-3-1-8(5-12(10)18)20-14(22)7-15(23)21(20)9-2-4-11(17)13(19)6-9/h1-6H,7H2

Standard InChI Key:  KBOPONVQGFIHKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA425454

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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: 390.05

Molecular Weight (Monoisotopic): 387.9340

AlogP: 4.99

#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: 2.41

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.69

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