HAMI3379   Click here for help

GtoPdb Ligand ID: 6197

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 7
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 131.39
Molecular weight 595.31
XLogP 6.12
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O
Isomeric SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O
InChI InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CysLT2 receptor Hs Antagonist Antagonist 7.4 – 8.4 pIC50 - 1
pIC50 8.4 – 8.4 (IC50 4.4x10-9 – 3.8x10-9 M) against 10nM LTD4 -LTC4 aequorin-based Ca2+ assay in CHO cells [1]
pIC50 7.4 (IC50 3.8x10-8 M) [1]
Description: against [3H]LTD4 in CHO cells