(Z)-3-benzo[1,3]dioxol-5-yl-2-(1H-indol-3-yl)-acrylonitrile

ID: ALA3752687

Chembl Id: CHEMBL3752687

PubChem CID: 5716722

Max Phase: Preclinical

Molecular Formula: C18H12N2O2

Molecular Weight: 288.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1ccc2c(c1)OCO2)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C18H12N2O2/c19-9-13(15-10-20-16-4-2-1-3-14(15)16)7-12-5-6-17-18(8-12)22-11-21-17/h1-8,10,20H,11H2/b13-7+

Standard InChI Key:  RMAPEFMTOLQOQL-NTUHNPAUSA-N

Alternative Forms

1. Parent:

   

   ALA3752687

   (Z)-3-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)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: 288.31

Molecular Weight (Monoisotopic): 288.0899

AlogP: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.52

References

1. Labrière C, Talapatra SK, Thoret S, Bougeret C, Kozielski F, Guillou C..  (2016)  New MKLP-2 inhibitors in the paprotrain series: Design, synthesis and biological evaluations.,  24  (4): [PMID:26778612] [10.1016/j.bmc.2015.12.042]

Source

Source(1):

• Scientific Literature