US9062045, 68

ID: ALA3704000

Chembl Id: CHEMBL3704000

PubChem CID: 89443384

Max Phase: Preclinical

Molecular Formula: C24H23N7OS

Molecular Weight: 457.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCOCC6)cc5c4)n3c2)cn1

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

Standard InChI Key:  QNHDRQPDUJZMKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3704000

   6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)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: 4.42

#Rotatable Bonds: 5

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: 4.37

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

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