SID49647404

ID: ALA3214000

Cas Number: 843627-80-5

PubChem CID: 9633003

Max Phase: Preclinical

Molecular Formula: C15H17N9O2

Molecular Weight: 355.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccncc1

Standard InChI:  InChI=1S/C15H17N9O2/c1-8(2)12-11(19-23-24(12)14-13(16)21-26-22-14)15(25)20-18-9(3)10-4-6-17-7-5-10/h4-8H,1-3H3,(H2,16,21)(H,20,25)/b18-9+

Standard InChI Key:  AXXKSUFRPSDZDO-GIJQJNRQSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.4573  -11.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439  -10.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711  -11.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -8.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -9.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -9.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -8.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  2 17  2  0
  3  4  1  0
  3 12  1  0
  3 14  1  0
  4  5  2  0
  5 13  1  0
  6 14  2  0
  7 16  2  0
  8 10  1  0
  8 17  1  0
  9 16  1  0
 10 20  2  0
 11 25  2  0
 11 26  1  0
 12 13  2  0
 12 15  1  0
 13 17  1  0
 14 16  1  0
 15 18  1  0
 15 19  1  0
 20 21  1  0
 20 24  1  0
 21 22  2  0
 21 23  1  0
 22 25  1  0
 23 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214000

   1-(4-aminofurazan-3-yl)-5-isopropyl-N-[1-(4-pyridyl)ethylideneamino]triazole-4-carboxamide

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: 355.36

Molecular Weight (Monoisotopic): 355.1505

AlogP: 0.90

#Rotatable Bonds: 5

Polar Surface Area: 150.00

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.73

CX Basic pKa: 4.17

CX LogP: 0.72

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -2.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays