MRS1093   Click here for help

GtoPdb Ligand ID: 399

Synonyms: 3,7-Diethoxy-5-hydroxyflavone | MRS-1093
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 1
Rotatable bonds 5
Topological polar surface area 68.9
Molecular weight 326.12
XLogP 4.89
No. Lipinski's rules broken 0
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Canonical SMILES CCOc1cc(O)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
Isomeric SMILES CCOc1cc(O)c2c(c1)oc(c(c2=O)OCC)c1ccccc1
InChI InChI=1S/C19H18O5/c1-3-22-13-10-14(20)16-15(11-13)24-18(12-8-6-5-7-9-12)19(17(16)21)23-4-2/h5-11,20H,3-4H2,1-2H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 9.2 pKi - 1
pKi 9.2 [1]
A3 receptor Hs Antagonist Antagonist 6.1 pKi - 1
pKi 6.1 [1]
A1 receptor Rn Antagonist Antagonist 5.7 pKi - 1
pKi 5.7 [1]