Vatiquinone
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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
- Vatiquinone
- DrugBank Accession Number
- DB11917
- Background
Vatiquinone has been investigated for the treatment and prevention of Retinopathy, Rett Syndrome, Genetic Disease, Noise-induced Hearing Loss, and Methylmalonic Aciduria and Homocystinuria,Cblc Type.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 440.668
Monoisotopic: 440.329045277 - Chemical Formula
- C29H44O3
- Synonyms
- alpha-Tocotrienol quinone
- Vatiquinone
- External IDs
- EPI 743
- EPI-743
- EPI743
Pharmacology
- Indication
Not Available
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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 diterpenoids. These are terpene compounds formed by four isoprene units.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Diterpenoids
- Direct Parent
- Diterpenoids
- Alternative Parents
- Prenylquinones / P-benzoquinones / Tertiary alcohols / Organic oxides / Hydrocarbon derivatives / Aldehydes
- Substituents
- Alcohol / Aldehyde / Aliphatic homomonocyclic compound / Carbonyl group / Cyclic ketone / Diterpenoid / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6O85FK9I0X
- CAS number
- 1213269-98-7
- InChI Key
- LNOVHERIIMJMDG-XZXLULOTSA-N
- InChI
- InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
- IUPAC Name
- 2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
- SMILES
- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46184405
- PubChem Substance
- 347828248
- ChemSpider
- 26632368
- ChEMBL
- CHEMBL1812161
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Enrolling by Invitation Treatment Friedreich's Ataxia 1 3 Enrolling by Invitation Treatment Inherited Mitochondrial Disease 1 2 Active Not Recruiting Treatment Friedreich's Ataxia 1 2 Completed Prevention Hearing Loss, Noise-Induced 1 2 Completed Treatment Friedreich's Ataxia 2
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
Property Value Source Water Solubility 0.00125 mg/mL ALOGPS logP 5.89 ALOGPS logP 7.81 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 19.53 Chemaxon pKa (Strongest Basic) -0.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 139.98 m3·mol-1 Chemaxon Polarizability 54.59 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No 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 splash10-01b9-1349500000-2dbcdb2e72c276ee5a67 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-c7e6397ebe56ee57050a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03yi-2539300000-c98b8a6574fcf962b602 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-1835900000-af45eaa0c9348f6b316e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-2957300000-fa2a65a4bc05b325e937 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0w39-6985000000-61446605251d20a67e4e 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]- 239.8684879 predictedDarkChem Lite v0.1.0 [M-H]- 212.02562 predictedDeepCCS 1.0 (2019) [M+H]+ 239.9503879 predictedDarkChem Lite v0.1.0 [M+H]+ 214.42119 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.33372 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:00 / Updated at July 18, 2023 22:56