3-[(1E)-3-(3-Hydroxyfuran-2-yl)-3-oxoprop-1-en-1-yl]benzonitrile

ID: ALA2286461

Chembl Id: CHEMBL2286461

PubChem CID: 46944625

Max Phase: Preclinical

Molecular Formula: C14H9NO3

Molecular Weight: 239.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(/C=C/C(=O)c2occc2O)c1

Standard InChI:  InChI=1S/C14H9NO3/c15-9-11-3-1-2-10(8-11)4-5-12(16)14-13(17)6-7-18-14/h1-8,17H/b5-4+

Standard InChI Key:  VAXMVYWWJBUULF-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA2286461

   3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile

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: 239.23

Molecular Weight (Monoisotopic): 239.0582

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 74.23

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.48

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