ICI 204448   

GtoPdb Ligand ID: 1650

Synonyms: ICI-204,448 | ICI-204448
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 70.08
Molecular weight 464.13
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cccc(c1)C(N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
Isomeric SMILES OC(=O)COc1cccc(c1)C(N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
InChI Key JKYJSFISYHSNOE-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
κ receptor Rn Agonist Full agonist 8.8 pKi - 1
pKi 8.8 [1]
κ receptor Mm Agonist Full agonist 8.2 pIC50 - 2
pIC50 8.2 [2]