3-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

ID: ALA3808452

PubChem CID: 578632

Max Phase: Preclinical

Molecular Formula: C8H8N8

Molecular Weight: 216.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(-c2nnc3nncn3n2)n1

Standard InChI:  InChI=1S/C8H8N8/c1-5-3-6(2)16(13-5)8-12-11-7-10-9-4-15(7)14-8/h3-4H,1-2H3

Standard InChI Key:  JOAXFAPQLUPYAB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  7  9  2  0
  2  9  1  0
  3  8  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3808452

   6-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine

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: 216.21

Molecular Weight (Monoisotopic): 216.0872

AlogP: -0.28

#Rotatable Bonds: 1

Polar Surface Area: 86.68

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.25

CX LogP: -0.63

CX LogD: -0.63

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -2.79

References

1. Xu F, Yang ZZ, Jiang JR, Pan WG, Yang XL, Wu JY, Zhu Y, Wang J, Shou QY, Wu HG..  (2016)  Synthesis, antitumor evaluation and molecular docking studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.,  26  (13): [PMID:27184766] [10.1016/j.bmcl.2016.05.007]

Source

Source(1):

• Scientific Literature