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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as maleimides. These are compounds containing a 2,5-pyrroledione moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentMaleimides
Alternative Parents
Substituents
  • Maleimide
  • Dicarboximide
  • Carboxylic acid imide, n-substituted
  • Pyrroline
  • Carboxylic acid imide
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.999
Caco-2 permeable+0.6548
P-glycoprotein substrateNon-substrate0.7796
P-glycoprotein inhibitor INon-inhibitor0.8594
P-glycoprotein inhibitor IINon-inhibitor0.9469
Renal organic cation transporterNon-inhibitor0.7961
CYP450 2C9 substrateNon-substrate0.8078
CYP450 2D6 substrateNon-substrate0.8438
CYP450 3A4 substrateNon-substrate0.5974
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 substrateNon-inhibitor0.9071
CYP450 2D6 substrateNon-inhibitor0.9231
CYP450 2C19 substrateNon-inhibitor0.9026
CYP450 3A4 substrateNon-inhibitor0.9607
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8762
Ames testNon AMES toxic0.5396
CarcinogenicityNon-carcinogens0.8223
BiodegradationNot ready biodegradable0.5594
Rat acute toxicity3.5639 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9607
hERG inhibition (predictor II)Non-inhibitor0.9641
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 Solubility254.0 mg/mLALOGPS
logP0.02ALOGPS
logP-0.055ChemAxon
logS0.31ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33 m3·mol-1ChemAxon
Polarizability11.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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