SID26664964

ID: ALA1450047

Chembl Id: CHEMBL1450047

PubChem CID: 342111

Max Phase: Preclinical

Molecular Formula: C15H10N4O

Molecular Weight: 262.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1

Standard InChI:  InChI=1S/C15H10N4O/c16-9-11-4-6-13(7-5-11)18-15(20)19-14-3-1-2-12(8-14)10-17/h1-8H,(H2,18,19,20)

Standard InChI Key:  NYZGNHFUJIBFKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1450047

   1-(3-Cyanophenyl)-3-(4-cyanophenyl)urea

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: 262.27

Molecular Weight (Monoisotopic): 262.0855

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 88.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.32

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays