2-([1,2,4]Triazolo[4,3-b][1,2,4,5]tetrazin-3-ylamino)-2-(hydroxymethyl)propane-1,3-diol

ID: ALA3808826

PubChem CID: 127043767

Max Phase: Preclinical

Molecular Formula: C7H11N7O3

Molecular Weight: 241.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCC(CO)(CO)Nc1nnc2nncn2n1

Standard InChI:  InChI=1S/C7H11N7O3/c15-1-7(2-16,3-17)9-5-10-12-6-11-8-4-14(6)13-5/h4,15-17H,1-3H2,(H,9,13)

Standard InChI Key:  ZWHWCZLPDCWUNW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9300   -3.7369    0.0000 C   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
   -2.3308   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364   -4.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -4.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -5.0263    0.0000 O   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
   -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
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  6  7  1  0
  2  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 15 16  1  0
 15 17  2  0
 10 17  1  0
 11 16  2  0
  8 14  1  0
  2  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3808826

   ---

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: 241.21

Molecular Weight (Monoisotopic): 241.0923

AlogP: -2.96

#Rotatable Bonds: 5

Polar Surface Area: 141.58

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: ┄

CX LogP: -3.66

CX LogD: -3.78

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.43

Np Likeness Score: -1.41

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