ACT-335827

Ligand id: 9122

Name: ACT-335827

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 69.26
Molecular weight 518.28
XLogP 6.14
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenyl-N-propan-2-ylacetamide
Synonyms
ACT 335827 | compound 9 [PMID: 23589487]
Database Links
BindingDB Ligand 50438822
ChEMBL Ligand CHEMBL2413367
GtoPdb PubChem SID 315661207
PubChem CID 54765113
Search Google for chemical match using the InChIKey HXHOBPVRRPCTLG-SETSBSEESA-N
Search Google for chemicals with the same backbone HXHOBPVRRPCTLG
Search UniChem for chemical match using the InChIKey HXHOBPVRRPCTLG-SETSBSEESA-N
Search UniChem for chemicals with the same backbone HXHOBPVRRPCTLG
Comments
ACT-335827 is an orally available, brain penetrant, selective antagonist of orexin receptor type 1 (OX1) [1]. The compound is a useful selective pharmacological tool for in vivo investigations, having reported stress relieving effects in animal models.