Bis{6-([1,2,3]triazolo[1,5-a]pyridin-3-yl)-pyridin-2-yl}ketone

ID: ALA3310476

Chembl Id: CHEMBL3310476

PubChem CID: 118706530

Max Phase: Preclinical

Molecular Formula: C23H14N8O

Molecular Weight: 418.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H14N8O/c32-23(17-9-5-7-15(24-17)21-19-11-1-3-13-30(19)28-26-21)18-10-6-8-16(25-18)22-20-12-2-4-14-31(20)29-27-22/h1-14H

Standard InChI Key:  ZMJFJHPGFJFALD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3310476

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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: 418.42

Molecular Weight (Monoisotopic): 418.1291

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 103.23

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.06

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.73

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