NAV

Omigapil

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

Identification

Generic Name
Omigapil
DrugBank Accession Number
DB12879
Background

Omigapil has been used in trials studying the treatment of Congenital Muscular Dystrophy.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 275.3444
Monoisotopic: 275.131014171
Chemical Formula
C19H17NO
Synonyms
  • Omigapil
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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
Omigapil maleate3Q69BFZ4OP200189-97-5SQAZQLMBEHYFJA-BTJKTKAUSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzoxepines
Sub Class
Dibenzoxepines
Direct Parent
Dibenzoxepines
Alternative Parents
Diarylethers / Benzenoids / Trialkylamines / Oxacyclic compounds / Acetylides / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Acetylide / Amine / Aromatic heteropolycyclic compound / Benzenoid / Diaryl ether / Dibenzoxepine / Ether / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
dibenzooxepine (CHEBI:41778)
Affected organisms
Not Available

Chemical Identifiers

UNII
5V14HD0N4Q
CAS number
181296-84-4
InChI Key
QLMMOGWZCFQAPU-UHFFFAOYSA-N
InChI
InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
IUPAC Name
methyl({2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-9-yl}methyl)(prop-2-yn-1-yl)amine
SMILES
CN(CC#C)CC1=CC2=CC=CC=C2OC2=CC=CC=C12

References

General References
Not Available
PubChem Compound
6419718
PubChem Substance
347829035
ChemSpider
4925351
ChEBI
41778
ChEMBL
CHEMBL1232111
ZINC
ZINC000033943510
PDBe Ligand
DB0
Wikipedia
Omigapil

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCongenital Muscular Dystrophy1

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 Solubility0.0122 mg/mLALOGPS
logP3.85ALOGPS
logP3.8Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)7.31Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.47 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity87.06 m3·mol-1Chemaxon
Polarizability31.47 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-4190000000-f024280db3701425773e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0090000000-383c05ce587a434438f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-5821783c722f6106f616
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-99030041c6fc0eccecde
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0390000000-80fd3214346dc6a6e65f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1390000000-266f3bc7f327afe191ef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-9630000000-a33f15e28077b7bb0dd1
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]-174.3548455
predicted
DarkChem Lite v0.1.0
[M-H]-153.69856
predicted
DeepCCS 1.0 (2019)
[M+H]+176.0082455
predicted
DarkChem Lite v0.1.0
[M+H]+156.05656
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.2276455
predicted
DarkChem Lite v0.1.0
[M+Na]+162.14972
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:58 / Updated at February 21, 2021 18:54