ID: ALA1241045

Max Phase: Preclinical

Molecular Formula: C13H9FN2O3

Molecular Weight: 260.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(/N=C/c2cc(F)ccc2O)cc1

Standard InChI:  InChI=1S/C13H9FN2O3/c14-10-1-6-13(17)9(7-10)8-15-11-2-4-12(5-3-11)16(18)19/h1-8,17H/b15-8+

Standard InChI Key:  TZKDSAJMRJBNSH-OVCLIPMQSA-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: 260.22

Molecular Weight (Monoisotopic): 260.0597

AlogP: 3.19

#Rotatable Bonds: 3

Polar Surface Area: 75.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa: 0.13

CX LogP: 3.63

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.61

References

1. Shi L, Fang RQ, Zhu ZW, Yang Y, Cheng K, Zhong WQ, Zhu HL..  (2010)  Design and synthesis of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III (FabH) as potential antibacterial agents.,  45  (9): [PMID:20557983] [10.1016/j.ejmech.2010.05.033]

Source

Source(1):

• Scientific Literature