SID858641

ID: ALA1604597

PubChem CID: 659944

Max Phase: Preclinical

Molecular Formula: C22H13N5

Molecular Weight: 347.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N

Standard InChI:  InChI=1S/C22H13N5/c23-14-18-12-7-13-20(19(18)15-24)27-21(16-8-3-1-4-9-16)25-26-22(27)17-10-5-2-6-11-17/h1-13H

Standard InChI Key:  XIEXOVMMMHTYGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.7001   -1.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  2  6  2  0
  3  7  2  0
  4 15  3  0
  5 21  3  0
  6 10  1  0
  7 11  1  0
  8  9  2  0
  8 13  1  0
  9 12  1  0
  9 15  1  0
 10 17  2  0
 10 19  1  0
 11 18  2  0
 11 20  1  0
 12 14  2  0
 12 21  1  0
 13 16  2  0
 14 16  1  0
 17 22  1  0
 18 23  1  0
 19 24  2  0
 20 25  2  0
 22 26  2  0
 23 27  2  0
 24 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604597

   2-Cyano-3-(3,5-diphenyl-4H-1,2,4-triazol-4-YL)phenyl cyanide

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: 347.38

Molecular Weight (Monoisotopic): 347.1171

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 78.29

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.52

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays