GSK2256294

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Synonyms
Status
Molecule Category Free-form
UNII L33EX3XR0T

Structure

InChI Key LQHDJQIMETZMPH-ZBFHGGJFSA-N
Smiles CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24F3N7O
Molecular Weight 447.47
AlogP 3.4
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 115.62
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Epoxide hydratase inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 0.027-110 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.027-110 - - -

Target Conservation

Protein: Epoxide hydratase
Description: Bifunctional epoxide hydrolase 2
Organism : Homo sapiens
P34913 ENSG00000120915

Cross References

Resources Reference
ChEMBL CHEMBL3818875
FDA SRS L33EX3XR0T
Guide to Pharmacology 9718
SureChEMBL SCHEMBL2677671
ZINC ZINC000167915141
CONTENTS