ID: ALA250859

Max Phase: Preclinical

Molecular Formula: C15H12FNO2

Molecular Weight: 257.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccccc1NC(=O)c1ccccc1F

Standard InChI:  InChI=1S/C15H12FNO2/c1-10(18)11-6-3-5-9-14(11)17-15(19)12-7-2-4-8-13(12)16/h2-9H,1H3,(H,17,19)

Standard InChI Key:  AXEWCJPQBRCKEB-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: 257.26

Molecular Weight (Monoisotopic): 257.0852

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.59

References

1. Hsieh PW, Hwang TL, Wu CC, Chiang SZ, Wu CI, Wu YC..  (2007)  The evaluation and structure-activity relationships of 2-benzoylaminobenzoic esters and their analogues as anti-inflammatory and anti-platelet aggregation agents.,  17  (6): [PMID:17197180] [10.1016/j.bmcl.2006.12.038]

2. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK..  (2016)  In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin.,  59  (23): [PMID:27933947] [10.1021/acs.jmedchem.6b01517]

Source

Source(1):

• Scientific Literature