Identification
- Generic Name
- 1-Ethyl-Pyrrolidine-2,5-Dione
- DrugBank Accession Number
- DB01902
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Ethyl-Pyrrolidine-2,5-Dione (DB01902)
- Weight
- Average: 127.1412
Monoisotopic: 127.063328537 - Chemical Formula
- C6H9NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UVesicle-fusing ATPase Not Available Humans UERO1-like protein beta 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.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 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).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- N-substituted carboxylic acid imides
- Alternative Parents
- Pyrrolidine-2-ones / N-alkylpyrrolidines / Dicarboximides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 2-pyrrolidone / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid imide, n-substituted / Dicarboximide / Hydrocarbon derivative / Lactam / N-alkylpyrrolidine / Organic nitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- pyrrolidinone, dicarboximide (CHEBI:44348) / a small molecule (CPD0-903)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MC084H847A
- CAS number
- Not Available
- InChI Key
- GHAZCVNUKKZTLG-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3
- IUPAC Name
- 1-ethylpyrrolidine-2,5-dione
- SMILES
- CCN1C(=O)CCC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1cr5 / 1rp4 / 1rq1 / 2z6b / 3m31 / 3nvj / 4h46 / 4us0 / 6xb1 / 6xb2 … show 2 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 615.0 mg/mL ALOGPS logP -0.09 ALOGPS logP -0.41 Chemaxon logS 0.68 ALOGPS pKa (Strongest Basic) -6.7 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 31.93 m3·mol-1 Chemaxon Polarizability 12.72 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 + 0.9939 Blood Brain Barrier + 0.9982 Caco-2 permeable + 0.6294 P-glycoprotein substrate Non-substrate 0.71 P-glycoprotein inhibitor I Non-inhibitor 0.6393 P-glycoprotein inhibitor II Non-inhibitor 0.8853 Renal organic cation transporter Non-inhibitor 0.589 CYP450 2C9 substrate Non-substrate 0.8512 CYP450 2D6 substrate Non-substrate 0.7925 CYP450 3A4 substrate Substrate 0.5166 CYP450 1A2 substrate Non-inhibitor 0.7889 CYP450 2C9 inhibitor Non-inhibitor 0.5905 CYP450 2D6 inhibitor Non-inhibitor 0.8644 CYP450 2C19 inhibitor Non-inhibitor 0.6697 CYP450 3A4 inhibitor Non-inhibitor 0.9618 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9003 Ames test Non AMES toxic 0.7895 Carcinogenicity Non-carcinogens 0.8844 Biodegradation Not ready biodegradable 0.5408 Rat acute toxicity 2.1378 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8498 hERG inhibition (predictor II) Non-inhibitor 0.8926
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Syntaxin-1 binding
- Specific Function
- Required for vesicle-mediated transport. Catalyzes the fusion of transport vesicles within the Golgi cisternae. Is also required for transport from the endoplasmic reticulum to the Golgi stack. See...
- Gene Name
- NSF
- Uniprot ID
- P46459
- Uniprot Name
- Vesicle-fusing ATPase
- Molecular Weight
- 82593.645 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Unfolded protein binding
- Specific Function
- Oxidoreductase involved in disulfide bond formation in the endoplasmic reticulum. Efficiently reoxidizes P4HB/PDI, the enzyme catalyzing protein disulfide formation, in order to allow P4HB to susta...
- Gene Name
- ERO1B
- Uniprot ID
- Q86YB8
- Uniprot Name
- ERO1-like protein beta
- Molecular Weight
- 53542.62 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52