compound 3 [PMID: 23134120]   Click here for help

GtoPdb Ligand ID: 9190

Synonyms: HS6666
Compound class: Synthetic organic
Comment: Compound 3 is a partial agonist of the κ opioid receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 23.47
Molecular weight 295.19
XLogP 4.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cccc(c1)CCN(CC1CC1)CCc1ccccc1
Isomeric SMILES Oc1cccc(c1)CCN(CC1CC1)CCc1ccccc1
InChI InChI=1S/C20H25NO/c22-20-8-4-7-18(15-20)12-14-21(16-19-9-10-19)13-11-17-5-2-1-3-6-17/h1-8,15,19,22H,9-14,16H2
InChI Key QURAQIGQNZYJHP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-[cyclopropylmethyl(2-phenylethyl)amino]ethyl]phenol
Synonyms Click here for help
HS6666
Database Links Click here for help
BindingDB Ligand 50399882
ChEMBL Ligand CHEMBL2180638
GtoPdb PubChem SID 315661269
PubChem CID 71452040
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