[3H]mesulergine   Click here for help

GtoPdb Ligand ID: 232

 Ligand is labelled  Ligand is radioactive
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 0
Rotatable bonds 3
Topological polar surface area 53.93
Molecular weight 361.18
XLogP 2.1
No. Lipinski's rules broken 0
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Canonical SMILES CN1CC(CC2C1Cc1cn(c3c1c2ccc3)C)CS(=O)(=O)N(C)C
Isomeric SMILES CN1CC(CC2C1Cc1cn(c3c1c2ccc3)C)CS(=O)(=O)N(C)C
InChI InChI=1S/C19H27N3O2S/c1-20(2)25(23,24)12-13-8-16-15-6-5-7-17-19(15)14(11-22(17)4)9-18(16)21(3)10-13/h5-7,11,13,16,18H,8-10,12H2,1-4H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT2C receptor Hs Antagonist Inverse agonist 8.7 – 9.3 pKd - 1,3
pKd 8.7 – 9.3 (Kd 2.2x10-9 – 5x10-10 M) [1,3]
5-HT2B receptor Hs Antagonist Inverse agonist 7.9 pKd - 2
pKd 7.9 (Kd 1.29x10-8 M) [2]