ID: ALA1240984

Max Phase: Preclinical

Molecular Formula: C13H9F2NO

Molecular Weight: 233.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(F)cc1/C=N/c1ccc(F)cc1

Standard InChI:  InChI=1S/C13H9F2NO/c14-10-1-4-12(5-2-10)16-8-9-7-11(15)3-6-13(9)17/h1-8,17H/b16-8+

Standard InChI Key:  UBPQZNPUVSUTCX-LZYBPNLTSA-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: 233.22

Molecular Weight (Monoisotopic): 233.0652

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.58

CX Basic pKa: 1.71

CX LogP: 3.83

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.24

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