US9062045, 11

ID: ALA3703948

Chembl Id: CHEMBL3703948

PubChem CID: 89445509

Max Phase: Preclinical

Molecular Formula: C24H23N7OS

Molecular Weight: 457.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NCC6CCOC6)cc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C24H23N7OS/c1-30-13-19(11-27-30)17-2-5-23-28-29-24(31(23)14-17)33-21-3-4-22-18(9-21)8-20(12-26-22)25-10-16-6-7-32-15-16/h2-5,8-9,11-14,16,25H,6-7,10,15H2,1H3

Standard InChI Key:  NFRHTHKVJSTXLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703948

   6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-ylmethyl)quinolin-3-amine

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: 457.56

Molecular Weight (Monoisotopic): 457.1685

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 82.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.45

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.99

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