NAV

Emeramide

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

Identification

Generic Name
Emeramide
DrugBank Accession Number
DB12192
Background

Emeramide has been used in trials studying the treatment of Mercury Poisoning.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 284.39
Monoisotopic: 284.065320111
Chemical Formula
C12H16N2O2S2
Synonyms
  • Emeramide
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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
Not Available
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
Not Available

Interactions

Drug Interactions
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.
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Technetium Tc-99m oxidronateEmeramide may decrease effectiveness of Technetium Tc-99m oxidronate as a diagnostic agent.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Emeramide PotassiumX5D79X18ST406676-54-8FRTPMZXZBMRSIF-UHFFFAOYSA-L
Emeramide SodiumE08TDQ7NT5439602-51-4MCCQWWFYPPJJJP-UHFFFAOYSA-L

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Benzoyl derivatives / Secondary carboxylic acid amides / Alkylthiols / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alkylthiol / Aromatic homomonocyclic compound / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4U7K5X4ANS
CAS number
351994-94-0
InChI Key
JUTBAVRYDAKVGQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
IUPAC Name
N1,N3-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
SMILES
SCCNC(=O)C1=CC(=CC=C1)C(=O)NCCS

References

General References
Not Available
PubChem Compound
21133161
PubChem Substance
347828477
ChemSpider
19238563

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBeta-Thalassemia Major1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD) / Copd Bronchitis1
2CompletedTreatmentMercury Poisoning1

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 Solubility0.0564 mg/mLALOGPS
logP1.55ALOGPS
logP0.93Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.77Chemaxon
pKa (Strongest Basic)-0.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area58.2 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity78.96 m3·mol-1Chemaxon
Polarizability30.78 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-08g0-3980000000-42c4e59e616a8bbedd1e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-34a948ab40fd1c46c8d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-015j-0390000000-8f560351bd17bf22471d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-1173-0950000000-726b8e4e6a1a37b69f09
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-6390000000-2c2afbb86524d7610558
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2910000000-b8f85a2ad08c178eacc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0536-8980000000-58e20f697fded057f76e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.5421104
predicted
DarkChem Lite v0.1.0
[M-H]-157.4013
predicted
DeepCCS 1.0 (2019)
[M+H]+170.4417104
predicted
DarkChem Lite v0.1.0
[M+H]+159.75931
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.0477104
predicted
DarkChem Lite v0.1.0
[M+Na]+165.85245
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:34 / Updated at February 21, 2021 18:53