ID: ALA171620

Max Phase: Preclinical

Molecular Formula: C8H6Cl2N2

Molecular Weight: 201.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2c(Cl)cc(Cl)cc2[nH]1

Standard InChI:  InChI=1S/C8H6Cl2N2/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,1H3,(H,11,12)

Standard InChI Key:  PWAQAONRANKJSV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 201.06

Molecular Weight (Monoisotopic): 199.9908

AlogP: 3.18

#Rotatable Bonds: 0

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.14

CX Basic pKa: 5.49

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.70

Np Likeness Score: -1.66

References

1. Murray M, Ryan AJ, Little PJ..  (1982)  Inhibition of rat hepatic microsomal aminopyrine N-demethylase activity by benzimidazole derivatives. Quantitative structure-activity relationships.,  25  (8): [PMID:7120277] [10.1021/jm00350a002]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays