ethylketocyclazocine   Click here for help

GtoPdb Ligand ID: 1610

Abbreviated name: EKC
Synonyms: (1R,9R,13S) ethyketazocine | EKC | WIN-35,197-2
Compound class: Synthetic organic
Comment: Ethylketocyclazocine (a.k.a. ethyketazocine, or EKC) is a κ opioid receptor agonist with analgesic activity. We represent the compound with (1R,9R,13S) specified stereocenters in this entry. Note that some experimental data may have been generated using a racemic mixture, rather than this specified enantiomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 40.54
Molecular weight 299.19
XLogP 3.36
No. Lipinski's rules broken 0
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Canonical SMILES CCC12CCN(C(C1C)C(=O)c1c2cc(O)cc1)CC1CC1
Isomeric SMILES CC[C@@]12CCN([C@H]([C@H]1C)C(=O)c1c2cc(O)cc1)CC1CC1
InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17-,19-/m1/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
(1R,9R,13S) ethyketazocine | EKC | WIN-35,197-2
Database Links Click here for help
Specialist databases
GPCRdb Ligand ethylketocyclazocine
Other databases
CAS Registry No. 6036-52-8 (source: PubChem)
GtoPdb PubChem SID 135650225
PubChem CID 135018
Search Google for chemical match using the InChIKey SEJUQQOPVAUETF-QHLBDZCJSA-N
Search Google for chemicals with the same backbone SEJUQQOPVAUETF
UniChem Compound Search for chemical match using the InChIKey SEJUQQOPVAUETF-QHLBDZCJSA-N
UniChem Connectivity Search for chemical match using the InChIKey SEJUQQOPVAUETF-QHLBDZCJSA-N
Wikipedia Ethyketazocine