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Identification
NameN-Ethylmaleimide
Accession NumberDB02967  (EXPT02327)
Typesmall molecule
Groupsexperimental
Description

A sulfhydryl reagent that is widely used in experimental biochemical studies. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number128-53-0
WeightAverage: 125.1253
Monoisotopic: 125.047678473
Chemical FormulaC6H7NO2
InChI KeyHDFGOPSGAURCEO-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
IUPAC Name
1-ethyl-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
CCN1C(=O)C=CC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentN-substituted Carboxylic Acid Imides
Alternative parentsTertiary Carboxylic Acid Amides; Pyrrolines; Tertiary Amines; Polyamines; Carboxylic Acids
Substituentstertiary carboxylic acid amide; pyrroline; tertiary amine; carboxamide group; carboxylic acid; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the n-substituted carboxylic acid imides. These are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.999
Caco-2 permeable + 0.6548
P-glycoprotein substrate Non-substrate 0.7796
P-glycoprotein inhibitor I Non-inhibitor 0.8594
P-glycoprotein inhibitor II Non-inhibitor 0.9469
Renal organic cation transporter Non-inhibitor 0.7961
CYP450 2C9 substrate Non-substrate 0.8078
CYP450 2D6 substrate Non-substrate 0.8438
CYP450 3A4 substrate Non-substrate 0.5974
CYP450 1A2 substrate Non-inhibitor 0.9045
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9026
CYP450 3A4 substrate Non-inhibitor 0.9607
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8762
Ames test Non AMES toxic 0.5396
Carcinogenicity Non-carcinogens 0.8223
Biodegradation Not ready biodegradable 0.5594
Rat acute toxicity 3.5639 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9607
hERG inhibition (predictor II) Non-inhibitor 0.9641
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point45.5 °CPhysProp
Predicted Properties
PropertyValueSource
water solubility2.54e+02 g/lALOGPS
logP0.02ALOGPS
logP-0.055ChemAxon
logS0.31ALOGPS
pKa (strongest basic)-4.3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area37.38ChemAxon
rotatable bond count1ChemAxon
refractivity33ChemAxon
polarizability11.99ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC02441
PubChem Compound4362
PubChem Substance46509138
ChemSpider4209
ChEBI7269
ChEMBL
HETNEQ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Galectin-10

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Galectin-10 Q05315 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19