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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
κ receptor Hs Agonist Agonist 10.4 pKi - 2
pKi 10.4 (Ki 4x10-11 M) [2]
Description: Displacement of [3H]diprenorphine from human κ opioid receptor
μ receptor Hs Agonist Agonist 7.3 pKi - 3
pKi 7.3 (Ki 5.3x10-8 M) [3]
Description: Displacement of [3H]diprenorphine from human μ opioid receptor expressed in CHO-K1 cells