SID49644227

ID: ALA1328712

Chembl Id: CHEMBL1328712

Cas Number: 59223-17-5

PubChem CID: 770018

Max Phase: Preclinical

Molecular Formula: C17H10N4

Molecular Weight: 270.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C#N)=C(C#N)c1ccc(Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C17H10N4/c18-10-14(11-19)17(12-20)13-6-8-16(9-7-13)21-15-4-2-1-3-5-15/h1-9,21H

Standard InChI Key:  GVIJWWXEKCBGOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1328712

   Ethenetricarbonitrile, [4-(phenylamino)phenyl]-

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: 270.30

Molecular Weight (Monoisotopic): 270.0905

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 83.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays