Tonabersat

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

Identification

Name
Tonabersat
Accession Number
DB06578
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
SB-220453
Categories
UNII
2XD9773ZMN
CAS number
175013-84-0
Weight
Average: 391.82
Monoisotopic: 391.098664
Chemical Formula
C20H19ClFNO4
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

Pharmacology

Indication

Investigated for use/treatment in migraine and cluster headaches.

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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
5293528
ChEMBL
CHEMBL318191

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionMigraine With Aura1
2CompletedPreventionMigraine With Aura / Migraine Without Aura2

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Halobenzoic acid or derivatives / Acetophenone / Benzamide / Benzoic acid or derivatives / Aryl alkyl ketone / Aryl ketone / Benzoyl
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:37 / Updated on November 02, 2018 06:17