[3H]EMPA   Click here for help

GtoPdb Ligand ID: 9467

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: A radiolabelled version of the OX2 receptor-selective antagonist EMPA [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 101.08
Molecular weight 454.17
XLogP 3.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cn1)N(S(=O)(=O)c1ccccc1C)CC(=O)N(Cc1cccnc1)CC
Isomeric SMILES CCN(C(=O)CN(S(=O)(=O)c1ccccc1C)c1ccc(nc1)OC([3H])([3H])[3H])Cc1ccc(nc1)[3H]
InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3/i3T3,13T
InChI Key KJPHTXTWFHVJIG-MJVMYBOOSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL2385133
GtoPdb PubChem SID 329968407
PubChem CID 42604859
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