SID173028043

ID: ALA3183236

Cas Number: 5256-29-1

PubChem CID: 2173306

Max Phase: Preclinical

Molecular Formula: C12H9N5O3

Molecular Weight: 271.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [O-][n+]1onc2c1CCc1c-2nn(-c2ccccc2)[n+]1[O-]

Standard InChI:  InChI=1S/C12H9N5O3/c18-16-9-6-7-10-12(14-20-17(10)19)11(9)13-15(16)8-4-2-1-3-5-8/h1-5H,6-7H2

Standard InChI Key:  UNTHDOIODWQVPI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.7478   -0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  2  4  1  0
  3  7  1  0
  4  5  1  0
  4 10  2  0
  5  6  1  0
  5 15  1  0
  6  9  2  0
  7 12  2  0
  8 11  2  0
  9 10  1  0
  9 11  1  0
 10 13  1  0
 11 12  1  0
 12 14  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  CHG  4   2  -1   3  -1   4   1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA3183236

   3,6-Dioxido-7-phenyl-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium

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: 271.24

Molecular Weight (Monoisotopic): 271.0705

AlogP: -0.11

#Rotatable Bonds: 1

Polar Surface Area: 97.73

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.89

CX LogD: -2.89

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays