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

ID: ALA3809181

PubChem CID: 127043940

Max Phase: Preclinical

Molecular Formula: C7H11N7

Molecular Weight: 193.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNc1nnc2nncn2n1

Standard InChI:  InChI=1S/C7H11N7/c1-2-3-4-8-6-10-12-7-11-9-5-14(7)13-6/h5H,2-4H2,1H3,(H,8,13)

Standard InChI Key:  KDENRQFMDQXKLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  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
   -3.6267   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801   -5.8328    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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809181

   ---

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: 193.21

Molecular Weight (Monoisotopic): 193.1076

AlogP: 0.13

#Rotatable Bonds: 4

Polar Surface Area: 80.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: ┄

CX LogP: -0.25

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -2.31

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]

2. Xu F, Yang ZZ, Ke ZL, Xi LM, Yan QD, Yang WQ, Zhu LQ, Lin FL, Lv WK, Wu HG, Wang J, Li HB..  (2016)  Synthesis, antitumor evaluation and 3D-QSAR studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.,  26  (19): [PMID:27597251] [10.1016/j.bmcl.2016.08.078]

Source

Source(1):

• Scientific Literature