Tonabersat
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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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 5293528
- ChEMBL
- CHEMBL318191
- ZINC
- ZINC000003823813
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Prevention Migraine With Aura 1 2 Completed Prevention Migraine With Aura / Migraine Without Aura 2 2 Recruiting Treatment Diabetic Macular Edema (DME) 1
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
Property Value Source Water Solubility 0.00892 mg/mL ALOGPS logP 2.97 ALOGPS logP 2.87 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.39 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 99.25 m3·mol-1 Chemaxon Polarizability 38.58 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0139000000-b543f3f97cf70168be70 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0119000000-6303a79195a2e6339e33 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-2167af256a7c8029338a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0019000000-591b89ebb0cc5984d238 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kmi-0898000000-f10fe9150904d70ec4f5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-5229000000-4941f89328dceec0deb9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.972 predictedDeepCCS 1.0 (2019) [M+H]+ 195.36757 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.2801 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:37 / Updated at February 21, 2021 18:52