ID: ALA2430484

Max Phase: Preclinical

Molecular Formula: C19H13N5O

Molecular Weight: 327.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccc(O)cc2)cc(-c2nc3ccccc3[nH]2)nc1N

Standard InChI:  InChI=1S/C19H13N5O/c20-10-14-13(11-5-7-12(25)8-6-11)9-17(22-18(14)21)19-23-15-3-1-2-4-16(15)24-19/h1-9,25H,(H2,21,22)(H,23,24)

Standard InChI Key:  SJQAEGQCGKZGBB-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: 327.35

Molecular Weight (Monoisotopic): 327.1120

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 111.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa: 2.19

CX LogP: 3.42

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -0.90

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