ID: ALA3120674

Max Phase: Preclinical

Molecular Formula: C17H10ClN3O

Molecular Weight: 307.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccn2)[nH]c1=O

Standard InChI:  InChI=1S/C17H10ClN3O/c18-12-6-4-11(5-7-12)13-9-16(15-3-1-2-8-20-15)21-17(22)14(13)10-19/h1-9H,(H,21,22)

Standard InChI Key:  NTMOJASHOMIATH-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: 307.74

Molecular Weight (Monoisotopic): 307.0512

AlogP: 3.63

#Rotatable Bonds: 2

Polar Surface Area: 69.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.69

CX Basic pKa: 3.99

CX LogP: 2.41

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.46

References

1. Abou-Elkhair RA, Moustafa AH, Haikal AZ, Ibraheem AM..  (2014)  Synthesis and biological evaluation of 2-oxonicotinonitriles and 2-oxonicotinonitrile based nucleoside analogues.,  74  [PMID:24486419] [10.1016/j.ejmech.2013.12.055]

Source

Source(1):

• Scientific Literature