dual sEH/FAAH inhibitor 11

Ligand id: 10124

Name: dual sEH/FAAH inhibitor 11

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 63.69
Molecular weight 539.16
XLogP 6.92
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[4-(trifluoromethoxy)phenyl]-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxamide
Synonyms
compound B-11 [WO2017160861] | example 28 [WO2017160861]
Comments
Inhibitor 11 was designed as a dual inhibitor of fatty acid amide hydrolase (FAAH) and soluble epoxide hydrolase (sEH), two enzymes that independently down-modulate inflammatory and neuropathic pain [2]. The structure-activity relationship exploration was initiated using the potent FAAH inhibitor PF750 (which is a weak sEH inhibitor). Inhibitor 11 is one of the chemical structures claimed in patent WO2017160861A1, specifically example 28 (B-11) [1]. Inhibitor 11 exhibits favourable target selectivity, pharmacokinetic properties and in vivo target engagement [2].
Database Links
GtoPdb PubChem SID 381118834
PubChem CID 130431484
Search Google for chemical match using the InChIKey LWLSVNFEVKJDBZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LWLSVNFEVKJDBZ
Search UniChem for chemical match using the InChIKey LWLSVNFEVKJDBZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LWLSVNFEVKJDBZ