GSK2256294   

GtoPdb Ligand ID: 9718

Synonyms: GSK-2256294 | GSK-2256294A | GSK2256294A
Compound class: Synthetic organic
Comment: GSK2256294 is an epoxide hydrolase 2 (sEH) inhibitor.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 115.62
Molecular weight 447.2
XLogP 2.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNc1nc(NC2CCCC(C2)C(=O)NCc2ccc(cc2C(F)(F)F)C#N)nc(n1)C
Isomeric SMILES CNc1nc(N[C@H]2CCC[C@H](C2)C(=O)NCc2ccc(cc2C(F)(F)F)C#N)nc(n1)C
InChI InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1
InChI Key LQHDJQIMETZMPH-ZBFHGGJFSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
epoxide hydrolase 2 Hs Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 1.1x10-7 M) [1]
Description: In a biochemical enzyme assay.