(Z)-3-(4-Methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile

ID: ALA322446

Chembl Id: CHEMBL322446

PubChem CID: 10568070

Max Phase: Preclinical

Molecular Formula: C19H19NO4

Molecular Weight: 325.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H19NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,1-4H3/b15-9+

Standard InChI Key:  IHKBGXGPWWAEPU-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA322446

   3-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)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: 325.36

Molecular Weight (Monoisotopic): 325.1314

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 60.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.50

References

1. Ohsumi K, Nakagawa R, Fukuda Y, Hatanaka T, Morinaga Y, Nihei Y, Ohishi K, Suga Y, Akiyama Y, Tsuji T..  (1998)  Novel combretastatin analogues effective against murine solid tumors: design and structure-activity relationships.,  41  (16): [PMID:9685242] [10.1021/jm980101w]

2. 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