(Z)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile

ID: ALA3794295

Chembl Id: CHEMBL3794295

PubChem CID: 127029193

Max Phase: Preclinical

Molecular Formula: C20H19NO5

Molecular Weight: 353.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C(C#N)=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H19NO5/c1-22-18-10-14(11-19(23-2)20(18)24-3)15(12-21)8-13-4-5-16-17(9-13)26-7-6-25-16/h4-5,8-11H,6-7H2,1-3H3/b15-8+

Standard InChI Key:  LYTRPUZXLFZSPO-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA3794295

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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: 353.37

Molecular Weight (Monoisotopic): 353.1263

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 69.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.48

References

1. Madadi NR, Ketkar A, Penthala NR, Bostian AC, Eoff RL, Crooks PA..  (2016)  Dioxol and dihydrodioxin analogs of 2- and 3-phenylacetonitriles as potent anti-cancer agents with nanomolar activity against a variety of human cancer cells.,  26  (9): [PMID:27017113] [10.1016/j.bmcl.2016.03.068]

Source

Source(1):

• Scientific Literature