U69593   Click here for help

GtoPdb Ligand ID: 1655

Synonyms: U-69,593 | U-69593
Compound class: Synthetic organic
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 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 32.78
Molecular weight 356.25
XLogP 3.02
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(N(C1CCC2(CC1N1CCCC1)CCCO2)C)Cc1ccccc1
Isomeric SMILES O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccccc1
InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/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 Full agonist 9.5 pKi - 2,4
pKi 9.5 [2,4]
κ receptor Rn Agonist Full agonist 8.0 – 8.7 pKi - 1,3
pKi 8.0 – 8.7 [1,3]
κ receptor Mm Agonist Full agonist 8.6 pIC50 - 5
pIC50 8.6 [5]