US9062045, 23

ID: ALA3703958

Chembl Id: CHEMBL3703958

PubChem CID: 89443347

Max Phase: Preclinical

Molecular Formula: C24H24N8S

Molecular Weight: 456.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCNCC6)cc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C24H24N8S/c1-31-14-18(12-27-31)16-2-5-23-29-30-24(32(23)15-16)33-21-3-4-22-17(11-21)10-20(13-26-22)28-19-6-8-25-9-7-19/h2-5,10-15,19,25,28H,6-9H2,1H3

Standard InChI Key:  CNTWESABJIWHCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703958

   6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-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: 456.58

Molecular Weight (Monoisotopic): 456.1845

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 84.96

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.98

CX LogP: 2.02

CX LogD: -0.47

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -2.12

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