[3H]RS 57639   Click here for help

GtoPdb Ligand ID: 239

Synonyms: RS57639
 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 1
Rotatable bonds 9
Topological polar surface area 83.25
Molecular weight 474.19
XLogP 3.85
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(N)c(cc1C(=O)OCC1CCN(CC1)CCCc1ccc2c(c1)OCCO2)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)OCC1CCN(CC1)CCCc1ccc2c(c1)OCCO2)Cl
InChI InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT4 receptor Cp Antagonist Antagonist 9.7 pKd - 1
pKd 9.7 (Kd 2x10-10 M) [1]
5-HT4 receptor Rn Agonist Partial agonist 9.3 pKd - 1
pKd 9.3 [1]