US9062045, 47

ID: ALA3703982

Chembl Id: CHEMBL3703982

PubChem CID: 71536095

Max Phase: Preclinical

Molecular Formula: C27H27N7OS

Molecular Weight: 497.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C27H27N7OS/c1-32-16-21(14-29-32)19-2-5-25-30-31-26(34(25)17-19)36-23-3-4-24-20(13-23)12-22(15-28-24)33-9-6-27(18-33)7-10-35-11-8-27/h2-5,12-17H,6-11,18H2,1H3

Standard InChI Key:  QXMNTGNVLMNHEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703982

   2-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane

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: 497.63

Molecular Weight (Monoisotopic): 497.1998

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 73.37

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.42

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.96

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