MRS1065   Click here for help

GtoPdb Ligand ID: 395

Synonyms: MRS 1065
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 3
Topological polar surface area 52.58
Molecular weight 318.09
XLogP 4.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1c2c(=O)cc(oc2cc2c1cco2)C=Cc1ccccc1
Isomeric SMILES COc1c2c(=O)cc(oc2cc2c1cco2)/C=C/c1ccccc1
InChI InChI=1S/C20H14O4/c1-22-20-15-9-10-23-17(15)12-18-19(20)16(21)11-14(24-18)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+
InChI Key HTBFQFPYNPJVLO-BQYQJAHWSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 4.9 pKi - 1
pKi 4.9 [1]
A1 receptor Rn Antagonist Antagonist 4.5 pKi - 1
pKi 4.5 [1]