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 6.13
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]
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.
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

Product suppliers

Tocris
ACT 335827
Cat. No. 4983