US9062045, Reference Example No. 63

ID: ALA3704018

Chembl Id: CHEMBL3704018

PubChem CID: 86696267

Max Phase: Preclinical

Molecular Formula: C19H14N6S

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C19H14N6S/c1-24-11-15(10-21-24)14-4-7-18-22-23-19(25(18)12-14)26-16-5-6-17-13(9-16)3-2-8-20-17/h2-12H,1H3

Standard InChI Key:  KAJLFKLHKCBRSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3704018

   6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-ylthio)quinoline

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: 358.43

Molecular Weight (Monoisotopic): 358.1001

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 60.90

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -2.41

References

1.  (2015)  Triazolopyridine compounds, 

2. Manevski N, King L, Pitt WR, Lecomte F, Toselli F..  (2019)  Metabolism by Aldehyde Oxidase: Drug Design and Complementary Approaches to Challenges in Drug Discovery.,  62  (24): [PMID:31385704] [10.1021/acs.jmedchem.9b00875]

Source

Source(2):

• Scientific Literature
• BindingDB Database