NAV

Gefarnate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Gefarnate
DrugBank Accession Number
DB12079
Background

Gefarnate has been investigated for the treatment and prevention of Stomach Ulcer, Duodenal Ulcer, and Cardio-cerebrovascular Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 400.647
Monoisotopic: 400.334130657
Chemical Formula
C27H44O2
Synonyms
  • Gefarnate
External IDs
  • DA 688
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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

ATC Codes
A02BX77 — Gefarnate, combinations with psycholepticsA02BX07 — Gefarnate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Wax monoesters
Alternative Parents
Sesquiterpenoids / Fatty alcohol esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Farsesane sesquiterpenoid / Fatty alcohol ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1ISE2Y6ULA
CAS number
51-77-4
InChI Key
ZPACYDRSPFRDHO-ROBAGEODSA-N
InChI
InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILES
[H]\C(CC\C(C)=C(/[H])CCC(=O)OC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C

References

General References
Not Available
PubChem Compound
5282182
PubChem Substance
347828385
ChemSpider
4445377
ChEBI
31646
ChEMBL
CHEMBL2105085
ZINC
ZINC000003872668
Wikipedia
Gefarnate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedPreventionCardio-cerebrovascular Disease1
3CompletedTreatmentDuodenal Ulcer / Gastric Ulcer1
3TerminatedTreatmentDuodenal Ulcer / Gastric Ulcer1
2, 3Unknown StatusTreatmentCoronary Artery Disease (CAD)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
PropertyValueSource
Water Solubility0.00102 mg/mLALOGPS
logP7.36ALOGPS
logP8.18Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity131.77 m3·mol-1Chemaxon
Polarizability51.47 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0f6t-0495200000-606d9c4ef340ae13f20b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0193000000-70df2befdf90f21b7b62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nmr-2984000000-81d8d191a98435bc3bee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-6492000000-35722356adf71e0a90d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052e-1950000000-3c31bc5c8909b4c3694d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002u-5970000000-0e5845eaad20150d7ad2
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]-220.2177044
predicted
DarkChem Lite v0.1.0
[M-H]-210.94167
predicted
DeepCCS 1.0 (2019)
[M+H]+219.5240044
predicted
DarkChem Lite v0.1.0
[M+H]+213.33723
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.0051044
predicted
DarkChem Lite v0.1.0
[M+Na]+219.24976
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:19 / Updated at February 21, 2021 18:53