ID: ALA3621693

Max Phase: Preclinical

Molecular Formula: C15H14ClN5O3

Molecular Weight: 347.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccc(Cl)cc2ncn1CCCCn1cnc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C15H14ClN5O3/c16-11-3-4-12-13(7-11)17-10-20(15(12)22)6-2-1-5-19-8-14(18-9-19)21(23)24/h3-4,7-10H,1-2,5-6H2

Standard InChI Key:  WFRDMHOMLRUMDO-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: 347.76

Molecular Weight (Monoisotopic): 347.0785

AlogP: 2.64

#Rotatable Bonds: 6

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: 4.07

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -1.72

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