Protiofate
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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
- Protiofate
- DrugBank Accession Number
- DB13632
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 288.31
Monoisotopic: 288.066759409 - Chemical Formula
- C12H16O6S
- Synonyms
- Protiofate
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
- ATC Codes
- G01AX13 — Protiofate
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiophenes
- Sub Class
- Thiophene carboxylic acids and derivatives
- Direct Parent
- Thiophene carboxylic acids and derivatives
- Alternative Parents
- Dicarboxylic acids and derivatives / Vinylogous acids / Heteroaromatic compounds / Carboxylic acid esters / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Thiophene carboxylic acid or derivatives
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FIP88CI9Y3
- CAS number
- 58416-00-5
- InChI Key
- GUFHWUFYAOUKTI-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3
- IUPAC Name
- 2,5-dipropyl 3,4-dihydroxythiophene-2,5-dicarboxylate
- SMILES
- CCCOC(=O)C1=C(O)C(O)=C(S1)C(=O)OCCC
References
- General References
- Not Available
- External Links
- ChemSpider
- 15070001
- ChEBI
- 135194
- ChEMBL
- CHEMBL2105391
- ZINC
- ZINC000001846265
- Wikipedia
- Protiofate
Clinical Trials
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 0.27 mg/mL ALOGPS logP 2.44 ALOGPS logP 4.48 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 6.29 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.06 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 69.29 m3·mol-1 Chemaxon Polarizability 29.71 Å3 Chemaxon Number of Rings 1 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9670000000-048822b8cffd8f1be510 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0090000000-5b52af44b635a1e8b02a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0w2j-0970000000-4afc820f5db9565a6569 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-0930000000-aa21c1513538e0867b0a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-5920000000-0443b0b2de0425965d25 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-0910000000-818ccca0d3b75ae1ae17 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-1920000000-b7959db9e32daf789d61 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]- 174.5667231 predictedDarkChem Lite v0.1.0 [M-H]- 165.07709 predictedDeepCCS 1.0 (2019) [M+H]+ 175.4045231 predictedDarkChem Lite v0.1.0 [M+H]+ 167.43507 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.8253231 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.52821 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54