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

ID: ALA3793990

Chembl Id: CHEMBL3793990

PubChem CID: 127053282

Max Phase: Preclinical

Molecular Formula: C18H11NO2S

Molecular Weight: 305.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1cc2ccccc2s1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C18H11NO2S/c19-10-14(12-5-6-16-17(9-12)21-11-20-16)8-15-7-13-3-1-2-4-18(13)22-15/h1-9H,11H2/b14-8+

Standard InChI Key:  LCQQAWHELHUUTI-RIYZIHGNSA-N

Alternative Forms

1. Parent:

   

   ALA3793990

   ---

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: 305.36

Molecular Weight (Monoisotopic): 305.0510

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 42.25

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -1.13

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