[3H]ICI-198615   Click here for help

GtoPdb Ligand ID: 3414

Synonyms: [3H]-ICI198615 | [3H]ICI-198,615 | [3H]ICI198615
 Ligand is labelled  Ligand is radioactive
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 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 137
Molecular weight 548.17
XLogP 4.71
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1cc(ccc1Cn1ncc2c1cc(cc2)NC(=O)OC1CCCC1)C(=O)NS(=O)(=O)c1ccccc1
Isomeric SMILES COc1cc(ccc1Cn1ncc2c1cc(cc2)NC(=O)OC1CCCC1)C(=O)NS(=O)(=O)c1ccccc1
InChI InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CysLT1 receptor Hs Antagonist Antagonist 10.6 pKd - 1
pKd 10.6 (Kd 2.5x10-11 M) [1]
Description: in human lung parenchyma
CysLT2 receptor Hs Antagonist Antagonist 5.2 pKd - 1
pKd 5.2 in human lung parenchyma [1]