ID: ALA3621689

Max Phase: Preclinical

Molecular Formula: C16H16FN5O3

Molecular Weight: 345.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2ccc(F)cc2ncn1CCCCCn1cnc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C16H16FN5O3/c17-12-4-5-13-14(8-12)18-11-21(16(13)23)7-3-1-2-6-20-9-15(19-10-20)22(24)25/h4-5,8-11H,1-3,6-7H2

Standard InChI Key:  RJTBMFXXYRRFIY-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: 345.33

Molecular Weight (Monoisotopic): 345.1237

AlogP: 2.51

#Rotatable Bonds: 7

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: 3.64

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -1.70

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