(Z)-2-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxyphenyl)acrylonitrile

ID: ALA3793693

Chembl Id: CHEMBL3793693

PubChem CID: 127053249

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1

Standard InChI:  InChI=1S/C17H13NO3/c1-19-15-5-2-12(3-6-15)8-14(10-18)13-4-7-16-17(9-13)21-11-20-16/h2-9H,11H2,1H3/b14-8+

Standard InChI Key:  FXJHVQIWFVVRDH-RIYZIHGNSA-N

Alternative Forms

1. Parent:

   

   ALA3793693

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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: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 51.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.72

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