ID: ALA2430489

Max Phase: Preclinical

Molecular Formula: C20H15N5

Molecular Weight: 325.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)cc1

Standard InChI:  InChI=1S/C20H15N5/c1-12-6-8-13(9-7-12)14-10-18(23-19(22)15(14)11-21)20-24-16-4-2-3-5-17(16)25-20/h2-10H,1H3,(H2,22,23)(H,24,25)

Standard InChI Key:  DDWKHLCQABPENJ-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: 325.38

Molecular Weight (Monoisotopic): 325.1327

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 91.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.43

CX Basic pKa: 2.19

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.26

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