HS665   

GtoPdb Ligand ID: 9189

Synonyms: compound 4 [PMID: 23134120]
Compound class: Synthetic organic
Comment: HS665 is a highly potent and selective κ opioid receptor agonist [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 23.47
Molecular weight 309.21
XLogP 4.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1cccc(c1)CCN(CC1CCC1)CCc1ccccc1
Isomeric SMILES Oc1cccc(c1)CCN(CC1CCC1)CCc1ccccc1
InChI InChI=1S/C21H27NO/c23-21-11-5-8-19(16-21)13-15-22(17-20-9-4-10-20)14-12-18-6-2-1-3-7-18/h1-3,5-8,11,16,20,23H,4,9-10,12-15,17H2
InChI Key YNVKFHIWFDRVNY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2-[cyclobutylmethyl(2-phenylethyl)amino]ethyl]phenol
Synonyms
compound 4 [PMID: 23134120]
Database Links
BindingDB Ligand 50399881
ChEMBL Ligand CHEMBL2180639
GtoPdb PubChem SID 315661268
PubChem CID 71452041
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