Odiparcil
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Odiparcil
- DrugBank Accession Number
- DB06609
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 324.35
Monoisotopic: 324.066759409 - Chemical Formula
- C15H16O6S
- Synonyms
- Odiparcil
- External IDs
- 424323
Pharmacology
- Indication
Investigated for use/treatment in atrial fibrillation, cardiovascular disorders, thrombosis, and venous thromboembolism.
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Not Available
- Direct Parent
- Coumarins and derivatives
- Alternative Parents
- 1-benzopyrans / Pyranones and derivatives / Thianes / Benzenoids / Monothioacetals / Heteroaromatic compounds / Secondary alcohols / Lactones / Polyols / Oxacyclic compounds show 2 more
- Substituents
- 1-benzopyran / Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Coumarin / Heteroaromatic compound / Hydrocarbon derivative / Lactone / Monothioacetal show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FIK1414ZI8
- CAS number
- 137215-12-4
- InChI Key
- JRHNIQQUVJOPQC-AQNFWKISSA-N
- InChI
- InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1
- IUPAC Name
- 4-methyl-7-{[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy}-2H-chromen-2-one
- SMILES
- [H][C@@]1(O)CS[C@@]([H])(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- ChemSpider
- 187565
- ChEMBL
- CHEMBL2107763
- ZINC
- ZINC000031597280
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Prevention Arthroplasty 1 2 Completed Prevention Atrial Fibrillation / Deep Vein Thrombosis / Pulmonary Embolism / Venous Thromboembolism 1 2 Completed Treatment Mucopolysaccharidosis Type VI 1 1 Terminated Treatment Atrial Fibrillation 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 1.82 mg/mL ALOGPS logP 0.89 ALOGPS logP 0.59 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 12.6 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 80.32 m3·mol-1 Chemaxon Polarizability 32.06 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 splash10-004i-0209000000-233b2c9387f125ef158f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0914000000-a95e785f984000c00ffe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-dffc3f12e543bb4e9a6b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3921000000-5ed0b349b74cf9a13155 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1920000000-780bb717a4db1a04d3da Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-067i-5900000000-58175c140de6363f612c 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]- 181.4262108 predictedDarkChem Lite v0.1.0 [M-H]- 167.78351 predictedDeepCCS 1.0 (2019) [M+H]+ 182.3374108 predictedDarkChem Lite v0.1.0 [M+H]+ 170.17908 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.5715108 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.94397 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:40 / Updated at February 21, 2021 18:52