Acetyleneurea
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Identification
- Generic Name
- Acetyleneurea
- DrugBank Accession Number
- DB03533
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 142.116
Monoisotopic: 142.049075456 - Chemical Formula
- C4H6N4O2
- Synonyms
- cis-glycoluril
- Glycoluril
- Glyoxaldiureine
- Glyoxaldiurene
- External IDs
- NSC-2765
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStreptavidin Not Available Streptomyces 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
- 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 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)
- Affected organisms
- Not Available
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][C@@]12NC(=O)N[C@]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
- External Links
- PDB Entries
- 2izk / 2rth / 2rti / 2rtj / 2rtk
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 6.2 mg/mL ALOGPS logP -2.3 ALOGPS logP -1.7 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 11.69 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 82.26 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 29.44 m3·mol-1 Chemaxon Polarizability 11.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9644 Blood Brain Barrier + 0.9884 Caco-2 permeable - 0.6653 P-glycoprotein substrate Non-substrate 0.6823 P-glycoprotein inhibitor I Non-inhibitor 0.9006 P-glycoprotein inhibitor II Non-inhibitor 0.9892 Renal organic cation transporter Non-inhibitor 0.9296 CYP450 2C9 substrate Non-substrate 0.8026 CYP450 2D6 substrate Non-substrate 0.7415 CYP450 3A4 substrate Non-substrate 0.7582 CYP450 1A2 substrate Non-inhibitor 0.7706 CYP450 2C9 inhibitor Non-inhibitor 0.9147 CYP450 2D6 inhibitor Non-inhibitor 0.9083 CYP450 2C19 inhibitor Non-inhibitor 0.9204 CYP450 3A4 inhibitor Non-inhibitor 0.9839 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9944 Ames test Non AMES toxic 0.6262 Carcinogenicity Non-carcinogens 0.945 Biodegradation Not ready biodegradable 0.8015 Rat acute toxicity 1.9334 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9563 hERG inhibition (predictor II) Non-inhibitor 0.9439
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-4dfbb950f88d92916d72 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-c7e79135dc787abeab1f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-eaf8f0f0778da72ef289 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-4c962060879bf2a4145f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-ec98b11b5536c16020e4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-d0097df877dcb6a46924 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.24782 predictedDeepCCS 1.0 (2019) [M+H]+ 132.64339 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.00621 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStreptavidin
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52