AE9C90CB   Click here for help

GtoPdb Ligand ID: 8586

Compound class: Synthetic organic
Comment: PubChem CID 9862598 represents this molecule with alternative stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 52.57
Molecular weight 336.18
XLogP 2.25
No. Lipinski's rules broken 0
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Canonical SMILES CN(C(=O)C(c1ccccc1)(c1ccccc1)O)CC1C2C1CNC2
Isomeric SMILES CN(C(=O)C(c1ccccc1)(c1ccccc1)O)C[C@@H]1[C@H]2[C@@H]1CNC2
InChI InChI=1S/C21H24N2O2/c1-23(14-19-17-12-22-13-18(17)19)20(24)21(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-19,22,25H,12-14H2,1H3/t17-,18+,19-
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
M3 receptor Hs Antagonist Antagonist 9.9 pKi - 1
pKi 9.9 [1]
M4 receptor Hs Antagonist Antagonist 9.5 pKi - 1
pKi 9.5 [1]
M5 receptor Hs Antagonist Antagonist 9.5 pKi - 1
pKi 9.5 [1]
M2 receptor Hs Antagonist Antagonist 8.6 pKi - 1
pKi 8.6 [1]