example 36 [WO2016177845]

Ligand id: 9555

Name: example 36 [WO2016177845]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 79.73
Molecular weight 442.19
XLogP 4.96
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[5-[cyclopropylmethyl(1,2-dihydroacenaphthylen-5-yl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
Comments
Example 36 is one of a number of leukotriene C4 synthase (LTC4S) inhibitors claimed in AstraZeneca patent WO2016177845 [2], particularly for the treatment of respiratory diseases and inflammation. In support of this enzyme as a drug target, a paper by Kleinschmidt et al. (2015) [1] demonstrates that LTC4S inhibitors block leukotriene C4 and cys-LT synthesis in vitro and in vivo, but note that their inhibitors are of quite different structure compared to example 36.
Database Links
GtoPdb PubChem SID 336446941
PubChem CID 122670075
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