[3H]GR 125,743   

GtoPdb Ligand ID: 131

Synonyms: [3H]GR125743 [2] | GR125743
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 57.7
Molecular weight 416.22
XLogP 4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(c(c1)C)c1ccncc1
Isomeric SMILES COc1ccc(cc1N1CCN(CC1)C([3H])([3H])[3H])NC(=O)c1ccc(c(c1)C)c1ccncc1
InChI InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)/i2T3
InChI Key GNOXPYACARZYMW-BHTRQJOGSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT1B receptor Hs Antagonist Antagonist 8.6 – 9.2 pKd - 1-2
pKd 8.6 – 9.2 (Kd 2.6x10-9 – 7.1x10-10 M) [1-2]
5-HT1D receptor Hs Antagonist Antagonist 8.6 pKd - 2
pKd 8.6 (Kd 2.8x10-9 M) [2]