DAU 6285   Click here for help

GtoPdb Ligand ID: 246

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 76.56
Molecular weight 331.15
XLogP 1.96
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)n(C(=O)OC1CC3CCC(C1)N3C)c(=O)[nH]2
Isomeric SMILES COc1ccc2c(c1)n(C(=O)OC1CC3CCC(C1)N3C)c(=O)[nH]2
InChI InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT4 receptor Hs Antagonist Antagonist 8.0 pKi - 1
pKi 8.0 [1]
5-HT4 receptor Mm Antagonist Antagonist 7.3 pKi - 2
pKi 7.3 [2]