VCE-004.3

Ligand id: 10030

Name: VCE-004.3

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 66.4
Molecular weight 413.29
XLogP 7.3
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentyl-5-(pentylamino)cyclohexa-3,5-diene-1,2-dione
Comments
VCE-004.3 is a semi-synthetic cannabidiol quinone derivative [2]. It acts as a dual PPARγ/CB2 receptor agonist and CB1 receptor modulator. The structure is claimed in patent WO2015158381 [1]. VCE-004.3 is functional (promotes transactivation) on PPARγ via a binding site that is distinct from the canonical rosiglitazone binding site on this nuclear receptor.
Database Links
GtoPdb PubChem SID 375973218
PubChem CID 91972027
Search Google for chemical match using the InChIKey CIEWIZBPWBLHSB-PZJWPPBQSA-N
Search Google for chemicals with the same backbone CIEWIZBPWBLHSB
Search UniChem for chemical match using the InChIKey CIEWIZBPWBLHSB-PZJWPPBQSA-N
Search UniChem for chemicals with the same backbone CIEWIZBPWBLHSB