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

ID: ALA2286460

Chembl Id: CHEMBL2286460

PubChem CID: 46944624

Max Phase: Preclinical

Molecular Formula: C12H9NO3

Molecular Weight: 215.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccn1)c1occc1O

Standard InChI:  InChI=1S/C12H9NO3/c14-10(12-11(15)6-8-16-12)5-4-9-3-1-2-7-13-9/h1-8,15H/b5-4+

Standard InChI Key:  TUHHUDQZNIVEOZ-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA2286460

   (E)-1-(3-hydroxyfuran-2-yl)-3-pyridin-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: 215.21

Molecular Weight (Monoisotopic): 215.0582

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 63.33

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.17

CX Basic pKa: 4.49

CX LogP: 2.01

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: -0.57

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