SID24820455

ID: ALA3207762

Chembl Id: CHEMBL3207762

Cas Number: 338757-51-0

PubChem CID: 9559910

Max Phase: Preclinical

Molecular Formula: C9H8N4O

Molecular Weight: 188.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O/N=C/c1cn(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C9H8N4O/c14-10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-7,14H/b10-6+

Standard InChI Key:  ACCGKTIQIFVNGB-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA3207762

   1-phenyl-1H-1,2,3-triazole-4-carbaldehyde oxime

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: 188.19

Molecular Weight (Monoisotopic): 188.0698

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 63.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.57

CX Basic pKa: 0.31

CX LogP: 2.07

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

2. Gonzaga DTG, Ferreira LBG, Moreira Maramaldo Costa TE, von Ranke NL, Anastácio Furtado Pacheco P, Sposito Simões AP, Arruda JC, Dantas LP, de Freitas HR, de Melo Reis RA, Penido C, Bello ML, Castro HC, Rodrigues CR, Ferreira VF, Faria RX, da Silva FC..  (2017)  1-Aryl-1H- and 2-aryl-2H-1,2,3-triazole derivatives blockade P2X7 receptor in vitro and inflammatory response in vivo.,  139  [PMID:28858765] [10.1016/j.ejmech.2017.08.034]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays