Enbucrilate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Enbucrilate
- DrugBank Accession Number
- DB12358
- Background
Enbucrilate is under investigation in clinical trial NCT02468206 (Secondary Prophylaxis of Gastric Variceal Bleed).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 153.1784
Monoisotopic: 153.078978601 - Chemical Formula
- C8H11NO2
- Synonyms
- Butyl 2-cyanoacrylate
- Enbucrilate
- N-butyl cyanoacrylate
- N-butyl-2-cyanoacrylate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 cyanoacrylates. These are organonitrogen compounds containing an acrylic acid ester, which carries a nitrile group. They have the general structure ROC(=O)C(=C)C#N, where R is an organic group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- Cyanoacrylates
- Alternative Parents
- Nitriles / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonitrile / Carbonyl group / Cyanoacrylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Nitrile / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- F8CEP82QNP
- CAS number
- 6606-65-1
- InChI Key
- JJJFUHOGVZWXNQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
- IUPAC Name
- butyl 2-cyanoprop-2-enoate
- SMILES
- CCCCOC(=O)C(=C)C#N
References
- General References
- Not Available
- External Links
- KEGG Compound
- C13415
- PubChem Compound
- 23087
- PubChem Substance
- 347828611
- ChemSpider
- 21607
- ChEBI
- 134778
- ChEMBL
- CHEMBL2104251
- ZINC
- ZINC000002033854
- Wikipedia
- Butyl_cyanoacrylate
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Unknown Status Treatment Oesophageal varices haemorrhage 1 3 Unknown Status Treatment Rebleeding From Gastric Varices / Ulcer, on Gastric Varices 1 Not Available Completed Treatment Gastric Varices 1 Not Available Recruiting Treatment Gastric Varices 1 Not Available Unknown Status Treatment Gastric Varices 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.27 mg/mL ALOGPS logP 1.76 ALOGPS logP 2.05 Chemaxon logS -2.1 ALOGPS pKa (Strongest Basic) -7.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 50.09 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 40.99 m3·mol-1 Chemaxon Polarizability 16.4 Å3 Chemaxon Number of Rings 0 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-9100000000-db273b12ae9de76b5b8f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-138c653c96b268c0235e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-9000000000-286e36ad25894495c74c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-82869db36e04a02f4231 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-01ac91dc7e995143ee6c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-e876aac17ec352a0901d 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]- 136.2151042 predictedDarkChem Lite v0.1.0 [M-H]- 137.6022 predictedDeepCCS 1.0 (2019) [M+H]+ 137.0671042 predictedDarkChem Lite v0.1.0 [M+H]+ 140.65346 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.5939042 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.04187 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:04 / Updated at February 21, 2021 18:53