SID17402280

ID: ALA1504742

Cas Number: 10177-10-3

PubChem CID: 2764043

Max Phase: Preclinical

Molecular Formula: C12H7ClN2

Molecular Weight: 214.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccccc2)cnc1Cl

Standard InChI:  InChI=1S/C12H7ClN2/c13-12-10(7-14)6-11(8-15-12)9-4-2-1-3-5-9/h1-6,8H

Standard InChI Key:  DBOYDCQWVLJOJG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.5339   -2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  2  0
  2  9  1  0
  3 10  3  0
  4  7  1  0
  4  8  1  0
  4  9  2  0
  5  6  1  0
  5  7  2  0
  5 10  1  0
  8 11  2  0
  8 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1504742

   2-Chloro-5-phenylnicotinonitrile

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: 214.66

Molecular Weight (Monoisotopic): 214.0298

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 36.68

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays