SID17432928

ID: ALA3198916

PubChem CID: 5346805

Max Phase: Preclinical

Molecular Formula: C12H12N8O3

Molecular Weight: 316.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1no[n+]([O-])c1COc1ccccc1/C=N/n1nnnc1N

Standard InChI:  InChI=1S/C12H12N8O3/c1-8-10(20(21)23-16-8)7-22-11-5-3-2-4-9(11)6-14-19-12(13)15-17-18-19/h2-6H,7H2,1H3,(H2,13,15,18)/b14-6+

Standard InChI Key:  JHHLFXZBAWBUTK-MKMNVTDBSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.5554   -1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -6.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -7.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -7.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -5.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  6  1  0
  2 14  1  0
  2 16  1  0
  3  4  1  0
  4 12  2  0
  5  7  1  0
  5  8  1  0
  5 17  1  0
  6 13  2  0
  7 18  2  0
  8 10  2  0
  9 10  1  0
  9 17  2  0
 11 17  1  0
 12 13  1  0
 12 16  1  0
 13 21  1  0
 14 15  1  0
 14 19  2  0
 15 18  1  0
 15 20  2  0
 19 22  1  0
 20 23  1  0
 22 23  2  0
M  CHG  2   3  -1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA3198916

   1-[(E)-[2-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine

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: 316.28

Molecular Weight (Monoisotopic): 316.1032

AlogP: -0.35

#Rotatable Bonds: 5

Polar Surface Area: 144.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.64

CX LogD: -0.64

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays