MRS1086   Click here for help

GtoPdb Ligand ID: 398

Synonyms: MRS-1086
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 76.36
Molecular weight 442.2
XLogP 6.31
No. Lipinski's rules broken 2
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Canonical SMILES CCOc1ccc(c(c1)OCC)c1oc2cc(OCC)cc(c2c(=O)c1OCC)OCC
Isomeric SMILES CCOc1ccc(c(c1)OCC)c1oc2cc(OCC)cc(c2c(=O)c1OCC)OCC
InChI InChI=1S/C25H30O7/c1-6-27-16-11-12-18(19(13-16)29-8-3)24-25(31-10-5)23(26)22-20(30-9-4)14-17(28-7-2)15-21(22)32-24/h11-15H,6-10H2,1-5H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 4.6 pKi - 1
pKi 4.6 [1]
A1 receptor Rn Antagonist Antagonist 4.5 pKi - 1
pKi 4.5 [1]