[3H]LY278584   Click here for help

GtoPdb Ligand ID: 4087

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: Please note that the structure shown here does not specify the position of the tritiated hydrogen.
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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 3
Topological polar surface area 50.16
Molecular weight 298.18
XLogP 2.25
No. Lipinski's rules broken 0
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Canonical SMILES CN1C2CCC1CC(C2)NC(=O)c1nn(c2c1cccc2)C
Isomeric SMILES CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)c1nn(c2c1cccc2)C
InChI InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)/t11?,12-,13+
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT3A Hs Antagonist Antagonist 8.5 pKd - 1
pKd 8.5 (Kd 3.08x10-9 M) [1]