Tonabersat

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

Identification

Generic Name
Tonabersat
DrugBank Accession Number
DB06578
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 391.82
Monoisotopic: 391.098664
Chemical Formula
C20H19ClFNO4
Synonyms
  • Tonabersat
External IDs
  • SB-220453

Pharmacology

Indication

Investigated for use/treatment in migraine and cluster headaches.

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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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
2,2-dimethyl-1-benzopyrans
Alternative Parents
3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Acetophenones / Benzamides / Aryl alkyl ketones / Benzoyl derivatives / Alkyl aryl ethers / Chlorobenzenes / Fluorobenzenes / Aryl fluorides
show 9 more
Substituents
2,2-dimethyl-1-benzopyran / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Acetophenone / Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl chloride / Aryl fluoride
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2XD9773ZMN
CAS number
175013-84-0
InChI Key
XLIIRNOPGJTBJD-ROUUACIJSA-N
InChI
InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
IUPAC Name
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3-chloro-4-fluorobenzamide
SMILES
CC(=O)C1=CC=C2OC(C)(C)[C@@H](O)[C@@H](NC(=O)C3=CC=C(F)C(Cl)=C3)C2=C1

References

General References
Not Available
ChemSpider
5293528
ChEMBL
CHEMBL318191
ZINC
ZINC000003823813

Clinical Trials

Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package
PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
2CompletedPreventionMigraine With Aura1somestatusstop reasonjust information to hide
2CompletedPreventionMigraine With Aura / Migraine Without Aura2somestatusstop reasonjust information to hide
2RecruitingTreatmentCoronavirus Disease 2019 (COVID‑19) / Post-acute COVID-19 (PACS), or "Long COVID" Syndrome1somestatusstop reasonjust information to hide
2RecruitingTreatmentDiabetic Macular Edema (DME)1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00892 mg/mLALOGPS
logP2.97ALOGPS
logP2.87Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.39Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.63 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity99.25 m3·mol-1Chemaxon
Polarizability38.58 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-0006-0139000000-b543f3f97cf70168be70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0119000000-6303a79195a2e6339e33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0029000000-2167af256a7c8029338a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0019000000-591b89ebb0cc5984d238
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kmi-0898000000-f10fe9150904d70ec4f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-5229000000-4941f89328dceec0deb9
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]-192.972
predicted
DeepCCS 1.0 (2019)
[M+H]+195.36757
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.2801
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:37 / Updated at February 21, 2021 18:52