N,N-dimethyl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-3-amine

ID: ALA3809725

PubChem CID: 127044531

Max Phase: Preclinical

Molecular Formula: C5H7N7

Molecular Weight: 165.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nnc2nncn2n1

Standard InChI:  InChI=1S/C5H7N7/c1-11(2)5-9-8-4-7-6-3-12(4)10-5/h3H,1-2H3

Standard InChI Key:  HOTMDXCJBPBGJD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  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
   -3.6187   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -0.8867    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
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809725

   ---

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: 165.16

Molecular Weight (Monoisotopic): 165.0763

AlogP: -1.02

#Rotatable Bonds: 1

Polar Surface Area: 72.10

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.94

CX LogD: -0.94

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.54

Np Likeness Score: -2.17

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