(6-([1,2,3]triazolo[1,5-a]pyridin-3-yl)pyridin-2-yl)(pyridin-2-yl)methanone

ID: ALA3310474

Chembl Id: CHEMBL3310474

PubChem CID: 85987278

Max Phase: Preclinical

Molecular Formula: C17H11N5O

Molecular Weight: 301.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccn1)c1cccc(-c2nnn3ccccc23)n1

Standard InChI:  InChI=1S/C17H11N5O/c23-17(13-6-1-3-10-18-13)14-8-5-7-12(19-14)16-15-9-2-4-11-22(15)21-20-16/h1-11H

Standard InChI Key:  NYYXPCCPMFLASS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3310474

   Pyridin-2-yl-[6-(triazolo[1,5-a]pyridin-3-yl)pyridin-2-yl]methanone

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: 301.31

Molecular Weight (Monoisotopic): 301.0964

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 73.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.10

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.28

References

1. Adam R, Bilbao-Ramos P, López-Molina S, Abarca B, Ballesteros R, González-Rosende ME, Dea-Ayuela MA, Alzuet-Piña G..  (2014)  Triazolopyridyl ketones as a novel class of antileishmanial agents. DNA binding and BSA interaction.,  22  (15): [PMID:24953952] [10.1016/j.bmc.2014.05.069]

Source

Source(1):

• Scientific Literature