ID: ALA3621557

Max Phase: Preclinical

Molecular Formula: C12H10ClN5O

Molecular Weight: 275.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccc(Cl)cc2ncn1CCn1cncn1

Standard InChI:  InChI=1S/C12H10ClN5O/c13-9-1-2-10-11(5-9)15-8-17(12(10)19)3-4-18-7-14-6-16-18/h1-2,5-8H,3-4H2

Standard InChI Key:  QSOIWEUPAJBAED-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: 275.70

Molecular Weight (Monoisotopic): 275.0574

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.04

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -2.09

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