(E)-2-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)acrylonitrile

ID: ALA3740329

Chembl Id: CHEMBL3740329

PubChem CID: 39149106

Max Phase: Preclinical

Molecular Formula: C18H17NO4

Molecular Weight: 311.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C18H17NO4/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10,20H,1-3H3/b14-8-

Standard InChI Key:  FMPWRPGVPVLEIZ-ZSOIEALJSA-N

Alternative Forms

1. Parent:

   

   ALA3740329

   (E)-2-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

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: 311.34

Molecular Weight (Monoisotopic): 311.1158

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 71.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.41

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.30

References

1. Madadi NR, Zong H, Ketkar A, Zheng C, Penthala NR, Janganati V, Bommagani S, Eoff RL, Guzman ML, Crooks PA..  (2015)  Synthesis and evaluation of a series of resveratrol analogues as potent anti-cancer agents that target tubulin.,  6  (5): [PMID:26257861] [10.1039/c4md00478g]

Source

Source(1):

• Scientific Literature