ID: ALA594001

Max Phase: Preclinical

Molecular Formula: C16H13FO

Molecular Weight: 240.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C16H13FO/c1-12-2-4-13(5-3-12)6-11-16(18)14-7-9-15(17)10-8-14/h2-11H,1H3/b11-6+

Standard InChI Key:  VFACJAJCQBVGDJ-IZZDOVSWSA-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: 240.28

Molecular Weight (Monoisotopic): 240.0950

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -0.70

References

1. Montes-Avila J, Díaz-Camacho SP, Sicairos-Félix J, Delgado-Vargas F, Rivero IA..  (2009)  Solution-phase parallel synthesis of substituted chalcones and their antiparasitary activity against Giardia lamblia.,  17  (18): [PMID:19683930] [10.1016/j.bmc.2009.02.052]

2. Thirunarayanan G, Vanangamudi G.  (2011)  Synthesis, spectral studies, antimicrobial and insect antifeedant activities of some substituted styryl 4-fluorophenyl ketones,  [10.1016/j.arabjc.2010.10.034]

Source

Source(1):

• Scientific Literature