ID: ALA3621692

Max Phase: Preclinical

Molecular Formula: C13H10ClN5O3

Molecular Weight: 319.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccc(Cl)cc2ncn1CCn1cnc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H10ClN5O3/c14-9-1-2-10-11(5-9)15-8-18(13(10)20)4-3-17-6-12(16-7-17)19(21)22/h1-2,5-8H,3-4H2

Standard InChI Key:  FABVNMSAWMMCFQ-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: 319.71

Molecular Weight (Monoisotopic): 319.0472

AlogP: 1.85

#Rotatable Bonds: 4

Polar Surface Area: 95.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.03

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -1.73

References

1. Peng L, Nagarajan S, Rasheed S, Zhou C.  (2015)  Synthesis and biological evaluation of a new class of quinazolinoneazoles as potential antimicrobial agents and their interactions with calf thymus DNA and human serum albumin,  6  (1): [10.1039/C4MD00281D]

Source

Source(1):

• Scientific Literature