Acetyleneurea

Identification

Name
Acetyleneurea
Accession Number
DB03533
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 142.116
Monoisotopic: 142.049075456
Chemical Formula
C4H6N4O2
Synonyms
  • cis-glycoluril
  • Glycoluril
  • Glyoxaldiureine
  • Glyoxaldiurene
External IDs
  • NSC-2765

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UStreptavidinNot AvailableStreptomyces avidinii
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azolines
Sub Class
Imidazolines
Direct Parent
Imidazolines
Alternative Parents
Isoureas / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
2-imidazoline / Aliphatic heteropolycyclic compound / Azacycle / Carboximidamide / Hydrocarbon derivative / Isourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
glycoluril (CHEBI:37083)

Chemical Identifiers

UNII
U9H2W4OS13
CAS number
496-46-8
InChI Key
VPVSTMAPERLKKM-XIXRPRMCSA-N
InChI
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+
IUPAC Name
(3as,6as)-octahydro-[1,3]diazolo[4,5-d]imidazole-2,5-dione
SMILES
[H][[email protected]@]12NC(=O)N[[email protected]]1([H])NC(=O)N2

References

Synthesis Reference

Ludwig Rottmaier, Rudolf Merten, "Glycoluril salts and a process for the preparation thereof." U.S. Patent US4433144, issued December, 1972.

US4433144
General References
Not Available
PubChem Compound
62347
PubChem Substance
46508393
ChemSpider
16743749
ChEBI
37083
PDBe Ligand
GLL
Wikipedia
Glycoluril
PDB Entries
2izk / 2rth / 2rti / 2rtj / 2rtk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility6.2 mg/mLALOGPS
logP-2.3ALOGPS
logP-1.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area82.26 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.44 m3·mol-1ChemAxon
Polarizability11.82 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9644
Blood Brain Barrier+0.9884
Caco-2 permeable-0.6653
P-glycoprotein substrateNon-substrate0.6823
P-glycoprotein inhibitor INon-inhibitor0.9006
P-glycoprotein inhibitor IINon-inhibitor0.9892
Renal organic cation transporterNon-inhibitor0.9296
CYP450 2C9 substrateNon-substrate0.8026
CYP450 2D6 substrateNon-substrate0.7415
CYP450 3A4 substrateNon-substrate0.7582
CYP450 1A2 substrateNon-inhibitor0.7706
CYP450 2C9 inhibitorNon-inhibitor0.9147
CYP450 2D6 inhibitorNon-inhibitor0.9083
CYP450 2C19 inhibitorNon-inhibitor0.9204
CYP450 3A4 inhibitorNon-inhibitor0.9839
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9944
Ames testNon AMES toxic0.6262
CarcinogenicityNon-carcinogens0.945
BiodegradationNot ready biodegradable0.8015
Rat acute toxicity1.9334 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9563
hERG inhibition (predictor II)Non-inhibitor0.9439
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Streptomyces avidinii
Pharmacological action
Unknown
General Function
Not Available
Specific Function
The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
Gene Name
Not Available
Uniprot ID
P22629
Uniprot Name
Streptavidin
Molecular Weight
18833.61 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]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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