NAV

Enbucrilate

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
3D
Similar Structures
Weight
Average: 153.1784
Monoisotopic: 153.078978601
Chemical Formula
C8H11NO2
Synonyms
  • Butyl 2-cyanoacrylate
  • Enbucrilate
  • N-butyl cyanoacrylate
  • N-butyl-2-cyanoacrylate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
KEGG Compound
C13415
PubChem Compound
23087
PubChem Substance
347828611
ChemSpider
21607
ChEBI
134778
ChEMBL
CHEMBL2104251
ZINC
ZINC000002033854
Wikipedia
Butyl_cyanoacrylate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Unknown StatusTreatmentOesophageal varices haemorrhage1
3Unknown StatusTreatmentRebleeding From Gastric Varices / Ulcer, on Gastric Varices1
Not AvailableCompletedTreatmentGastric Varices1
Not AvailableRecruitingTreatmentGastric Varices1
Not AvailableUnknown StatusTreatmentGastric Varices1

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
PropertyValueSource
Water Solubility1.27 mg/mLALOGPS
logP1.76ALOGPS
logP2.05Chemaxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area50.09 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity40.99 m3·mol-1Chemaxon
Polarizability16.4 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-9100000000-db273b12ae9de76b5b8f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-138c653c96b268c0235e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-9000000000-286e36ad25894495c74c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-82869db36e04a02f4231
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-01ac91dc7e995143ee6c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-e876aac17ec352a0901d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.2151042
predicted
DarkChem Lite v0.1.0
[M-H]-137.6022
predicted
DeepCCS 1.0 (2019)
[M+H]+137.0671042
predicted
DarkChem Lite v0.1.0
[M+H]+140.65346
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.5939042
predicted
DarkChem Lite v0.1.0
[M+Na]+150.04187
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:04 / Updated at February 21, 2021 18:53