SID26514274

ID: ALA1373373

Chembl Id: CHEMBL1373373

Cas Number: 25775-04-6

PubChem CID: 16654685

Max Phase: Preclinical

Molecular Formula: C7H6N4

Molecular Weight: 146.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cncc(-n2cncn2)c1

Standard InChI:  InChI=1S/C7H6N4/c1-2-7(4-8-3-1)11-6-9-5-10-11/h1-6H

Standard InChI Key:  JPUQBIHIIVYDAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1373373

   3-(1H-1,2,4-triazol-1-yl)pyridine

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: 146.15

Molecular Weight (Monoisotopic): 146.0592

AlogP: 0.66

#Rotatable Bonds: 1

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.79

CX LogP: 0.15

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: -2.78

References

1. PubChem BioAssay data set, 

2.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

3.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

Source

Source(3):

• PubChem BioAssays
• BindingDB Database
• Patent Bioactivity Data