(Z)-3-(2,4-dimethoxy-6-(4-methoxystyryl)phenyl)-2-(4-methoxyphenyl)acrylonitrile

ID: ALA3740066

Chembl Id: CHEMBL3740066

PubChem CID: 127040155

Max Phase: Preclinical

Molecular Formula: C27H25NO4

Molecular Weight: 427.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C27H25NO4/c1-29-23-11-6-19(7-12-23)5-8-21-15-25(31-3)17-27(32-4)26(21)16-22(18-28)20-9-13-24(30-2)14-10-20/h5-17H,1-4H3/b8-5+,22-16+

Standard InChI Key:  XJGUVOVZJAMEER-PQWZIYPTSA-N

Alternative Forms

1. Parent:

   

   ALA3740066

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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: 427.50

Molecular Weight (Monoisotopic): 427.1784

AlogP: 5.96

#Rotatable Bonds: 8

Polar Surface Area: 60.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -0.25

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