NAV

Ebselen

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Ebselen
DrugBank Accession Number
DB12610
Background

Ebselen has been investigated for the treatment and basic science of Meniere's Disease, Type 2 Diabetes Mellitus, and Type 1 Diabetes Mellitus.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 274.192
Monoisotopic: 274.984936
Chemical Formula
C13H9NOSe
Synonyms
  • Ebselen
  • ebseleno
External IDs
  • DR-3305
  • DR3305
  • SPI-1005
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBifunctional epoxide hydrolase 2
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AbciximabThe risk or severity of bleeding and hemorrhage can be increased when Ebselen is combined with Abciximab.
AcebutololEbselen may decrease the antihypertensive activities of Acebutolol.
AceclofenacThe risk or severity of adverse effects can be increased when Aceclofenac is combined with Ebselen.
AcemetacinThe risk or severity of adverse effects can be increased when Ebselen is combined with Acemetacin.
AcenocoumarolThe risk or severity of bleeding and hemorrhage can be increased when Ebselen is combined with Acenocoumarol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Selenazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organoselenium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,2-selenazole / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzoselenazole (CHEBI:77543)
Affected organisms
Not Available

Chemical Identifiers

UNII
40X2P7DPGH
CAS number
60940-34-3
InChI Key
DYEFUKCXAQOFHX-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
IUPAC Name
2-phenyl-2,3-dihydro-1,2-benzoselenazol-3-one
SMILES
O=C1N([Se]C2=CC=CC=C12)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
3194
PubChem Substance
347828824
ChemSpider
3082
BindingDB
34233
ChEBI
77543
ChEMBL
CHEMBL51085
Wikipedia
Ebselen

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentMenière's Disease / Ménière1
2CompletedPreventionTemporary Auditory Threshold Shift1
2CompletedTreatmentBipolar Disorder (BD) / Bipolar Disorder, Manic1
2CompletedTreatmentMenière's Disease1
2Enrolling by InvitationTreatmentCoronavirus Disease 2019 (COVID‑19) / Infections, Coronavirus2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.35 mg/mLALOGPS
logP1.91ALOGPS
logP2.65Chemaxon
logS-1.8ALOGPS
pKa (Strongest Basic)-5.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity71.54 m3·mol-1Chemaxon
Polarizability23.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-21fb3165a79a42583e73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-ccfabf280499868312c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-41e450e5ce3aa3aee561
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-c377e3179cdb1fb4566c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0090000000-430e40373bc07d3084a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0090000000-5a1378b8f8da6c442178
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.03658
predicted
DeepCCS 1.0 (2019)
[M+H]+147.43214
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.34467
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Bifunctional epoxide hydrolase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
Curator comments
irreversible inhibitor of soluble epoxide hydrolase (sEH)
General Function
Toxic substance binding
Specific Function
Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
Gene Name
EPHX2
Uniprot ID
P34913
Uniprot Name
Bifunctional epoxide hydrolase 2
Molecular Weight
62615.22 Da
References
  1. Morisseau C, Sahdeo S, Cortopassi G, Hammock BD: Development of an HTS assay for EPHX2 phosphatase activity and screening of nontargeted libraries. Anal Biochem. 2013 Mar 1;434(1):105-11. doi: 10.1016/j.ab.2012.11.017. Epub 2012 Dec 3. [Article]

Drug created at October 20, 2016 23:12 / Updated at February 21, 2021 18:53