ICI198615   

GtoPdb Ligand ID: 3358

Synonyms: ICI 198615 | ICI-198615
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key YRCPIXCRSAKRGM-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CysLT1 receptor Cp Antagonist Antagonist 9.7 pKi - 1
pKi 9.7 (Ki 2x10-10 M) [1]