3F-MT-45   Click here for help

GtoPdb Ligand ID: 10726

Compound class: Synthetic organic
Comment: μ-opioid receptor agonist.
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 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 6.48
Molecular weight 366.25
XLogP 5.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1cccc(c1)C(N1CCN(CC1)C1CCCCC1)Cc1ccccc1
Isomeric SMILES Fc1cccc(c1)C(N1CCN(CC1)C1CCCCC1)Cc1ccccc1
InChI InChI=1S/C24H31FN2/c25-22-11-7-10-21(19-22)24(18-20-8-3-1-4-9-20)27-16-14-26(15-17-27)23-12-5-2-6-13-23/h1,3-4,7-11,19,23-24H,2,5-6,12-18H2
InChI Key CGVHPULMBGGZPI-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
μ receptor Hs Agonist Agonist 6.2 pEC50 - 1
pEC50 6.2 (EC50 6.1x10-7 M) [1]
Description: β-arrestin2 recruitment assay