UCM1014

Ligand id: 9226

Name: UCM1014

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 41.57
Molecular weight 338.2
XLogP 4.84
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(1-benzyl-5-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)methyl]propanamide
Synonyms
Compound 8a [PMID 26334942]
Database Links
PubChem CID 121231413
Search Google for chemical match using the InChIKey VLPGTHUDTCBGRU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VLPGTHUDTCBGRU
Search UniChem for chemical match using the InChIKey VLPGTHUDTCBGRU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VLPGTHUDTCBGRU
Comments
Molecular superpositions on previously developed pharmacophore models predicted a suitable position for a methoxy group on a tetrahydroquinoline ring. This lead to the optimisation of a benzyl derivative 8a (UCM1014) with a melatonin receptor MT2 Ki of 0.001 nM and more than 10000-fold selectivity over MT1, as a full agonist tool compound [2]. This is compared with other modulators in a recent melatonin receptor review [1].