N-Ethylmaleimide
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Identification
- Generic Name
- N-Ethylmaleimide
- DrugBank Accession Number
- DB02967
- Background
A sulfhydryl reagent that is widely used in experimental biochemical studies. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 125.1253
Monoisotopic: 125.047678473 - Chemical Formula
- C6H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGalectin-10 Not Available 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as maleimides. These are compounds containing a 2,5-pyrroledione moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolidines
- Sub Class
- Pyrrolidones
- Direct Parent
- Maleimides
- Alternative Parents
- N-substituted carboxylic acid imides / Pyrrolines / Dicarboximides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Dicarboximide / Hydrocarbon derivative / Maleimide / Organic nitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- maleimides (CHEBI:44485) / a small molecule (N-ETHYLMALEIMIDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O3C74ACM9V
- CAS number
- 128-53-0
- InChI Key
- HDFGOPSGAURCEO-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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C02441
- PubChem Compound
- 4362
- PubChem Substance
- 46509138
- ChemSpider
- 4209
- BindingDB
- 50220832
- ChEBI
- 44485
- ChEMBL
- CHEMBL8211
- ZINC
- ZINC000000901367
- PDBe Ligand
- NEQ
- Wikipedia
- N-Ethylmaleimide
- PDB Entries
- 1g86 / 2puo / 3v61 / 3v62 / 4ozt
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 45.5 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 254.0 mg/mL ALOGPS logP 0.02 ALOGPS logP -0.055 Chemaxon logS 0.31 ALOGPS pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 37.38 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33 m3·mol-1 Chemaxon Polarizability 11.99 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.1452936 predictedDarkChem Lite v0.1.0 [M-H]- 119.113205 predictedDeepCCS 1.0 (2019) [M+H]+ 123.1975936 predictedDarkChem Lite v0.1.0 [M+H]+ 122.164444 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.7584936 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.73717 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGalectin-10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Regulates immune responses through the recognition of cell-surface glycans. Essential for the anergy and suppressive function of CD25-positive regulatory T-cells (Treg)
- Specific Function
- carbohydrate binding
- Gene Name
- CLC
- Uniprot ID
- Q05315
- Uniprot Name
- Galectin-10
- Molecular Weight
- 16452.785 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52