(2E)-1-(3-Hydroxyfuran-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one

ID: ALA2286456

Chembl Id: CHEMBL2286456

PubChem CID: 46944657

Max Phase: Preclinical

Molecular Formula: C17H12O3

Molecular Weight: 264.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc2ccccc2c1)c1occc1O

Standard InChI:  InChI=1S/C17H12O3/c18-15(17-16(19)9-10-20-17)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-11,19H/b8-6+

Standard InChI Key:  FCBPQHUMAGEXGX-SOFGYWHQSA-N

Alternative Forms

1. Parent:

   

   ALA2286456

   (E)-1-(3-hydroxyfuran-2-yl)-3-naphthalen-2-ylprop-2-en-1-one

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

Calculated Properties

Molecular Weight: 264.28

Molecular Weight (Monoisotopic): 264.0786

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.16

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: 0.15

References

1. Deng Y, He Y, Zhan T, Huang Q..  (2010)  Novel 2'-hydroxylfurylchalcones: synthesis and biological activity.,  345  (13): [PMID:20619399] [10.1016/j.carres.2010.05.017]

Source

Source(1):

• Scientific Literature