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

ID: ALA3310475

Chembl Id: CHEMBL3310475

PubChem CID: 118706529

Max Phase: Preclinical

Molecular Formula: C25H16N6O

Molecular Weight: 416.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H16N6O/c32-25(21-15-7-13-19-23(26-28-30(19)21)17-9-3-1-4-10-17)22-16-8-14-20-24(27-29-31(20)22)18-11-5-2-6-12-18/h1-16H

Standard InChI Key:  VDMUDFXPSQIWEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3310475

   ---

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: 416.44

Molecular Weight (Monoisotopic): 416.1386

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 77.45

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.71

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