1-Ethyl-Pyrrolidine-2,5-Dione

Identification

Name
1-Ethyl-Pyrrolidine-2,5-Dione
Accession Number
DB01902  (EXPT02325)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 127.1412
Monoisotopic: 127.063328537
Chemical Formula
C6H9NO2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UVesicle-fusing ATPaseNot AvailableHuman
UERO1-like protein betaNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16842
PubChem Substance
46507776
ChemSpider
15961
ChEBI
44348
HET
NEN
PDB Entries
1cr5 / 1rp4 / 1rq1 / 2z6b / 3m31 / 3nvj / 4h46

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility615.0 mg/mLALOGPS
logP-0.09ALOGPS
logP-0.41ChemAxon
logS0.68ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.93 m3·mol-1ChemAxon
Polarizability12.71 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.9982
Caco-2 permeable+0.6294
P-glycoprotein substrateNon-substrate0.71
P-glycoprotein inhibitor INon-inhibitor0.6393
P-glycoprotein inhibitor IINon-inhibitor0.8853
Renal organic cation transporterNon-inhibitor0.589
CYP450 2C9 substrateNon-substrate0.8512
CYP450 2D6 substrateNon-substrate0.7925
CYP450 3A4 substrateSubstrate0.5166
CYP450 1A2 substrateNon-inhibitor0.7889
CYP450 2C9 inhibitorNon-inhibitor0.5905
CYP450 2D6 inhibitorNon-inhibitor0.8644
CYP450 2C19 inhibitorNon-inhibitor0.6697
CYP450 3A4 inhibitorNon-inhibitor0.9618
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9003
Ames testNon AMES toxic0.7895
CarcinogenicityNon-carcinogens0.8844
BiodegradationNot ready biodegradable0.5408
Rat acute toxicity2.1378 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8498
hERG inhibition (predictor II)Non-inhibitor0.8926
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-ab1f94b800bba3c4ca99
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-0db565268a8fb22db075
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r7-9200000000-673729c7f8faf02d292f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-392e4245b3ce243059d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9800000000-d055836566d80196ff9c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-974553e17753bed698c5

Taxonomy

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
Carboxylic acid imide, n-substituted / Pyrrolidone / 2-pyrrolidone / N-alkylpyrrolidine / Dicarboximide / Pyrrolidine / Lactam / Azacycle / Organoheterocyclic compound / Hydrocarbon derivative
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyrrolidinone, dicarboximide (CHEBI:44348) / a small molecule (CPD0-903)

Targets

Kind
Protein
Organism
Human
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
  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:17139284]
  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:17016423]
  3. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
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
  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:17139284]
  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:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50