compound 5g [PMID: 21571530]   Click here for help

GtoPdb Ligand ID: 5514

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 80.91
Molecular weight 458.14
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NCc1onc(c1)c1ccc(c(c1)C(F)(F)F)F)CCCc1ccc2c(n1)nccc2
Isomeric SMILES O=C(NCc1onc(c1)c1ccc(c(c1)C(F)(F)F)F)CCCc1ccc2c(n1)nccc2
InChI InChI=1S/C23H18F4N4O2/c24-19-9-7-15(11-18(19)23(25,26)27)20-12-17(33-31-20)13-29-21(32)5-1-4-16-8-6-14-3-2-10-28-22(14)30-16/h2-3,6-12H,1,4-5,13H2,(H,29,32)
InChI Key SWKGPCNQBPGWNX-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
succinate receptor Hs Antagonist Antagonist 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.5x10-8 M) [1]
succinate receptor Rn Antagonist Antagonist 6.9 pIC50 - 1
pIC50 6.9 (IC50 1.35x10-7 M) [1]