NAV

Eleclazine

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

Identification

Generic Name
Eleclazine
DrugBank Accession Number
DB12394
Background

Eleclazine has been used in trials studying the treatment of LQT2 Syndrome, Long QT Syndrome, Ischemic Heart Disease, Ventricular Arrhythmia, and Long QT Syndrome Type 3, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 415.372
Monoisotopic: 415.114375876
Chemical Formula
C21H16F3N3O3
Synonyms
  • 4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethoxy)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
  • Eleclazine
External IDs
  • GS-6615
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Eleclazine Hydrochloride4R1JP3Q4HI1448754-43-5ZRYHNOXHGYUHFF-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzoxazepines
Sub Class
Not Available
Direct Parent
Benzoxazepines
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Pyrimidines and pyrimidine derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trihalomethanes / Lactams / Oxacyclic compounds / Azacyclic compounds
show 5 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoxazepine / Carboxamide group / Carboxylic acid derivative / Ether
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PUY08529FK
CAS number
1443211-72-0
InChI Key
YNUAEEJQYHYLMS-UHFFFAOYSA-N
InChI
InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
IUPAC Name
4-[(pyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one
SMILES
FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1

References

General References
Not Available
Human Metabolome Database
HMDB0251742
PubChem Compound
71183216
PubChem Substance
347828641
ChemSpider
34993116
ChEMBL
CHEMBL3707392
ZINC
ZINC000206191652

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentLong QT Syndrome Type 31
2CompletedTreatmentVentricular Arrhythmia1
2WithdrawnTreatmentIschemic Heart Disease1
2, 3TerminatedTreatmentHypertrophic Cardiomyopathy (HCM)1
1CompletedTreatmentIschemic Heart Disease1

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 Solubility0.019 mg/mLALOGPS
logP3.29ALOGPS
logP4.35Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)0.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area64.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity98.42 m3·mol-1Chemaxon
Polarizability39.47 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-014i-0000900000-5db244553a9c03212d6c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-2bb7a843b741b7573aeb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0001900000-228641d13f81acbe2faa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0029400000-d8f6b3cd7e07e8c24ca0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3298100000-836cf87ed900e170bfee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-2179000000-1c9167b9b6eb7f26eb2c
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]-193.55403
predicted
DeepCCS 1.0 (2019)
[M+H]+195.91203
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.61284
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:12 / Updated at April 07, 2023 13:12