ID: ALA1241044

Max Phase: Preclinical

Molecular Formula: C13H10FNO2

Molecular Weight: 231.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(/N=C/c2cc(F)ccc2O)cc1

Standard InChI:  InChI=1S/C13H10FNO2/c14-10-1-6-13(17)9(7-10)8-15-11-2-4-12(16)5-3-11/h1-8,16-17H/b15-8+

Standard InChI Key:  DMNWPRBTFLCRKO-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: 231.23

Molecular Weight (Monoisotopic): 231.0696

AlogP: 2.99

#Rotatable Bonds: 2

Polar Surface Area: 52.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.10

CX Basic pKa: 2.11

CX LogP: 3.38

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -0.93

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