ID: ALA576860

Max Phase: Preclinical

Molecular Formula: C17H16FNO

Molecular Weight: 269.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C17H16FNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,1-2H3/b12-5+

Standard InChI Key:  WXIXYWVTPSVBET-LFYBBSHMSA-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: 269.32

Molecular Weight (Monoisotopic): 269.1216

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.86

References

1. Ono M, Watanabe R, Kawashima H, Cheng Y, Kimura H, Watanabe H, Haratake M, Saji H, Nakayama M..  (2009)  Fluoro-pegylated chalcones as positron emission tomography probes for in vivo imaging of beta-amyloid plaques in Alzheimer's disease.,  52  (20): [PMID:19757822] [10.1021/jm901057p]

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