3-phenyl-[1,2,3]triazolo[1,5-a]pyridin-7-yl pyridin-2-yl ketone

ID: ALA3310473

Chembl Id: CHEMBL3310473

PubChem CID: 11695117

Max Phase: Preclinical

Molecular Formula: C18H12N4O

Molecular Weight: 300.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccn1)c1cccc2c(-c3ccccc3)nnn12

Standard InChI:  InChI=1S/C18H12N4O/c23-18(14-9-4-5-12-19-14)16-11-6-10-15-17(20-21-22(15)16)13-7-2-1-3-8-13/h1-12H

Standard InChI Key:  LLSSGXAUMWHTJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3310473

   (3-Phenyltriazolo[1,5-a]pyridin-7-yl)-pyridin-2-ylmethanone

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: 300.32

Molecular Weight (Monoisotopic): 300.1011

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 60.15

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.16

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.36

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