THIIC   Click here for help

GtoPdb Ligand ID: 6259

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 2
Rotatable bonds 10
Topological polar surface area 93.45
Molecular weight 475.17
XLogP 4.7
No. Lipinski's rules broken 0
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Canonical SMILES Cn1cnc(c1)C(=O)NCc1ccc(cc1)COc1ccc(c(c1C(F)(F)F)O)C(=O)C(C)C
Isomeric SMILES Cn1cnc(c1)C(=O)NCc1ccc(cc1)COc1ccc(c(c1C(F)(F)F)O)C(=O)C(C)C
InChI InChI=1S/C24H24F3N3O4/c1-14(2)21(31)17-8-9-19(20(22(17)32)24(25,26)27)34-12-16-6-4-15(5-7-16)10-28-23(33)18-11-30(3)13-29-18/h4-9,11,13-14,32H,10,12H2,1-3H3,(H,28,33)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu2 receptor Rn Allosteric modulator Positive 7.9 pEC50 - 1
pEC50 7.9 (EC50 1.28x10-8 M) [1]
mGlu2 receptor Hs Allosteric modulator Positive 7.7 pEC50 - 1
pEC50 7.7 (EC50 2.25x10-8 M) [1]