ID: ALA3120675

Max Phase: Preclinical

Molecular Formula: C19H16N2OS

Molecular Weight: 320.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1

Standard InChI:  InChI=1S/C19H16N2OS/c1-12(2)13-5-7-14(8-6-13)15-10-17(18-4-3-9-23-18)21-19(22)16(15)11-20/h3-10,12H,1-2H3,(H,21,22)

Standard InChI Key:  HGVUXPHBBUTFTF-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: 320.42

Molecular Weight (Monoisotopic): 320.0983

AlogP: 4.77

#Rotatable Bonds: 3

Polar Surface Area: 56.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.81

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.42

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