SID49647815

ID: ALA3213191

Cas Number: 319489-16-2

PubChem CID: 6858588

Max Phase: Preclinical

Molecular Formula: C9H10N6O

Molecular Weight: 218.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=N/n1nnnc1N

Standard InChI:  InChI=1S/C9H10N6O/c1-16-8-5-3-2-4-7(8)6-11-15-9(10)12-13-14-15/h2-6H,1H3,(H2,10,12,14)/b11-6+

Standard InChI Key:  DONQTFSCZZGZOE-IZZDOVSWSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6003   -1.4977    0.0000 O   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
   -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
   -2.5205   -6.1100    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
   -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
   -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
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 16  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  3 11  2  0
  4  6  2  0
  5  6  1  0
  5  8  2  0
  7  8  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  2  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213191

   1-[(E)-(2-methoxyphenyl)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: 218.22

Molecular Weight (Monoisotopic): 218.0916

AlogP: 0.15

#Rotatable Bonds: 3

Polar Surface Area: 91.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays