MRS1042   Click here for help

GtoPdb Ligand ID: 393

Synonyms: MRS-1042
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 10
Topological polar surface area 57.9
Molecular weight 396.19
XLogP 6.71
No. Lipinski's rules broken 1
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Canonical SMILES CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
Isomeric SMILES CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
InChI InChI=1S/C24H28O5/c1-4-12-26-18-15-19(27-13-5-2)21-20(16-18)29-23(17-10-8-7-9-11-17)24(22(21)25)28-14-6-3/h7-11,15-16H,4-6,12-14H2,1-3H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Antagonist Antagonist 6.5 pKi - 1
pKi 6.5 [1]
A1 receptor Rn Antagonist Antagonist 6.0 pKi - 1
pKi 6.0 [1]
A2A receptor Hs Antagonist Antagonist 5.5 pKi - 1
pKi 5.5 [1]