GR 113808   

GtoPdb Ligand ID: 247

Synonyms: GR 125487 | GR-113,808 | GR-113808 | GR113808
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 89.02
Molecular weight 393.17
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cn(c2c1cccc2)C)OCC1CCN(CC1)CCNS(=O)(=O)C
Isomeric SMILES O=C(c1cn(c2c1cccc2)C)OCC1CCN(CC1)CCNS(=O)(=O)C
InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
InChI Key MOZPSIXKYJUTKI-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT4 receptor Hs Antagonist Antagonist 9.3 – 10.3 pKi - 1-3,5,7-9
pKi 9.3 – 10.3 (Ki 5.1x10-10 – 5x10-11 M) [1-3,5,7-9]
5-HT4 receptor Mm Antagonist Antagonist 9.7 pKi - 6
pKi 9.7 [6]
5-HT4 receptor Rn Antagonist Antagonist 8.4 – 8.7 pKi - 4
pKi 8.4 – 8.7 [4]