AR9281

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Synonyms
Status
Molecule Category Free-form
UNII 4HA03Q8EZ9

Structure

InChI Key HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Smiles CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChI
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H29N3O2
Molecular Weight 319.45
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 61.44
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

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
- 1.7-57 - 19.5 -
Enzyme
- 1.7-57 - 19.5 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 4.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 500 - - -
Cricetinae
- 2 - - -
Felis catus
- 450 - - -
Homo sapiens
- 7-57 - 19.5 4.5-90
Mus musculus
- 1.7-9 - - 70-90
Rattus norvegicus
- 6 - - 8

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL436774
DrugBank DB06345
FDA SRS 4HA03Q8EZ9
SureChEMBL SCHEMBL654229
ZINC ZINC000036330562
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