6-[1,2,3]triazolo[1,5-a]pyridin-3-yl-2-pyridyl 6-(6-[1,2,3]triazolo[1,5-a]pyridin-3-yl-2-pyridylcarbonyl)-2-pyridylketone

ID: ALA3311247

Chembl Id: CHEMBL3311247

PubChem CID: 118707123

Max Phase: Preclinical

Molecular Formula: C29H17N9O2

Molecular Weight: 523.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(C(=O)c2cccc(-c3nnn4ccccc34)n2)n1)c1cccc(-c2nnn3ccccc23)n1

Standard InChI:  InChI=1S/C29H17N9O2/c39-28(20-10-5-8-18(30-20)26-24-14-1-3-16-37(24)35-33-26)22-12-7-13-23(32-22)29(40)21-11-6-9-19(31-21)27-25-15-2-4-17-38(25)36-34-27/h1-17H

Standard InChI Key:  PAQLXCXKOCDIIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3311247

   ---

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: 523.52

Molecular Weight (Monoisotopic): 523.1505

AlogP: 3.75

#Rotatable Bonds: 6

Polar Surface Area: 133.19

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.44

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 7

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.61

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