ID: ALA2430485

Max Phase: Preclinical

Molecular Formula: C19H12N6O2

Molecular Weight: 356.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2nc3ccccc3[nH]2)nc1N

Standard InChI:  InChI=1S/C19H12N6O2/c20-10-14-13(11-4-3-5-12(8-11)25(26)27)9-17(22-18(14)21)19-23-15-6-1-2-7-16(15)24-19/h1-9H,(H2,21,22)(H,23,24)

Standard InChI Key:  SYUFAAZFLBAOEG-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: 356.35

Molecular Weight (Monoisotopic): 356.1022

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 134.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.43

CX Basic pKa: 2.19

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.52

References

1. Desai NC, Pandya DD, Kotadiya GM, Desai P.  (2013)  Synthesis, antimicrobial and cytotoxic activity of 2-azetidinone derivatives of pyridyl benzimidazoles,  [10.1007/s00044-013-0775-1]

Source

Source(1):

• Scientific Literature