L-694,247   Click here for help

GtoPdb Ligand ID: 15

Synonyms: L-694247
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 135.28
Molecular weight 411.14
XLogP 2.55
No. Lipinski's rules broken 0
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Canonical SMILES NCCc1c[nH]c2c1cc(cc2)c1onc(n1)Cc1ccc(cc1)NS(=O)(=O)C
Isomeric SMILES NCCc1c[nH]c2c1cc(cc2)c1onc(n1)Cc1ccc(cc1)NS(=O)(=O)C
InChI InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT1A receptor Hs Agonist Full agonist 9.3 pKi - 2
pKi 9.3 [2]
5-HT1B receptor Hs Agonist Full agonist 9.2 pKi - 1
pKi 9.2 (Ki 6.3x10-10 M) [1]
5-HT1D receptor Hs Agonist Agonist 9.0 pKi - 3
pKi 9.0 (Ki 1x10-9 M) [3]