ICI-199441   Click here for help

GtoPdb Ligand ID: 11691

Synonyms: ICI 199,441 | ICI199441 | ligand 1 [PMID: 8893842]
Compound class: Synthetic organic
Comment: ICI-199441 is a κ opioid receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 23.55
Molecular weight 390.13
XLogP 4.8
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N([C@@H](c1ccccc1)CN1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
Isomeric SMILES Clc1cc(ccc1Cl)CC(=O)N([C@H](CN1CCCC1)c1ccccc1)C
InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ICI 199,441 | ICI199441 | ligand 1 [PMID: 8893842]
Database Links Click here for help
Specialist databases
GPCRdb Ligand ICI-199441
Other databases
BindingDB Ligand 50007344
ChEMBL Ligand CHEMBL38576
GtoPdb PubChem SID 442878717
PubChem CID 3082718
Search Google for chemical match using the InChIKey AEJOEPSMZCEYJN-HXUWFJFHSA-N
Search Google for chemicals with the same backbone AEJOEPSMZCEYJN
UniChem Compound Search for chemical match using the InChIKey AEJOEPSMZCEYJN-HXUWFJFHSA-N
UniChem Connectivity Search for chemical match using the InChIKey AEJOEPSMZCEYJN-HXUWFJFHSA-N