probe 2.1 [PMID: 24187130]

Ligand id: 9192

Name: probe 2.1 [PMID: 24187130]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 49.41
Molecular weight 446.16
XLogP 5.96
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(4aR,8S,8aR)-2-(2-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-1,2,3,4,4a,7,8,8a-octahydroisoquinoline-8-carboxamide
Database Links
PubChem CID 121231409
Search Google for chemical match using the InChIKey LRJGJDKBKCTWKM-HZUJVAHNSA-N
Search Google for chemicals with the same backbone LRJGJDKBKCTWKM
Search UniChem for chemical match using the InChIKey LRJGJDKBKCTWKM-HZUJVAHNSA-N
Search UniChem for chemicals with the same backbone LRJGJDKBKCTWKM
Comments
Probe 2.1 is a biased agonist for the κ opioid receptor (KOR) [1]. The compound was designed to preferentially bias KOR activation towards G protein signaling with minimal effects on βarrestin2 recruitment and downstream ERK1/2 activation.