SID103905285

ID: ALA2001378

PubChem CID: 21814735

Max Phase: Preclinical

Molecular Formula: C9H9N5

Molecular Weight: 187.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2ccccc2)c(N)n1

Standard InChI:  InChI=1S/C9H9N5/c10-8-7(13-14-9(11)12-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,14)

Standard InChI Key:  IGICDOGCTIXJCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  6  2  0
  2  7  2  0
  2  9  1  0
  3  9  2  0
  4  7  1  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2001378

   6-Phenyl-1,2,4-triazine-3,5-diamine

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: 187.21

Molecular Weight (Monoisotopic): 187.0858

AlogP: 0.70

#Rotatable Bonds: 1

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.08

CX LogP: 0.72

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -0.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays