6,8-dimethyl-6H-pyrazolo[4,3-e]tetrazolo[1,5-b][1,2,4]triazine

ID: ALA5271122

Max Phase: Preclinical

Molecular Formula: C6H6N8

Molecular Weight: 190.17

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c2nn3nnnc3nc12

Standard InChI:  InChI=1S/C6H6N8/c1-3-4-5(13(2)9-3)10-14-6(7-4)8-11-12-14/h1-2H3

Standard InChI Key:  OCOREXHLBFVEMC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  2  0
  3  8  1  0
  8  9  2  0
  9  7  1  0
  1 10  1  0
  6 11  1  0
 11 12  2  0
 12 10  1  0
 10 13  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5271122

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 190.17

Molecular Weight (Monoisotopic): 190.0715

AlogP: -0.89

#Rotatable Bonds: ┄

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: 0.97

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 3

Heavy Atoms: 14

QED Weighted: 0.46

Np Likeness Score: -2.54

References

1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds.,  142  [PMID:28851503] [10.1016/j.ejmech.2017.08.009]

Source

Source(1):

• Scientific Literature