ID: ALA2037265

Max Phase: Preclinical

Molecular Formula: C19H16N2

Molecular Weight: 272.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2nc(-c3cccc4ccccc34)[nH]c2cc1C

Standard InChI:  InChI=1S/C19H16N2/c1-12-10-17-18(11-13(12)2)21-19(20-17)16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H,20,21)

Standard InChI Key:  JWKZVYBCEOWXSP-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: 272.35

Molecular Weight (Monoisotopic): 272.1313

AlogP: 5.00

#Rotatable Bonds: 1

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: 11.87

CX Basic pKa: 5.68

CX LogP: 5.30

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -0.94

References

1. Vitale G, Corona P, Loriga M, Carta A, Paglietti G, Giliberti G, Sanna G, Farci P, Marongiu ME, La Colla P..  (2012)  5-acetyl-2-arylbenzimidazoles as antiviral agents. Part 4.,  53  [PMID:22513121] [10.1016/j.ejmech.2012.03.038]

Source

Source(1):

• Scientific Literature