Protiofate

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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
ChemSpider
15070001
ChEBI
135194
ChEMBL
CHEMBL2105391
ZINC
ZINC000001846265
Wikipedia
Protiofate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.27 mg/mLALOGPS
logP2.44ALOGPS
logP4.48Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)6.29Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.06 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity69.29 m3·mol-1Chemaxon
Polarizability29.71 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-9670000000-048822b8cffd8f1be510
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0090000000-5b52af44b635a1e8b02a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w2j-0970000000-4afc820f5db9565a6569
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0930000000-aa21c1513538e0867b0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-5920000000-0443b0b2de0425965d25
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0910000000-818ccca0d3b75ae1ae17
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-1920000000-b7959db9e32daf789d61
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.5667231
predicted
DarkChem Lite v0.1.0
[M-H]-165.07709
predicted
DeepCCS 1.0 (2019)
[M+H]+175.4045231
predicted
DarkChem Lite v0.1.0
[M+H]+167.43507
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.8253231
predicted
DarkChem Lite v0.1.0
[M+Na]+173.52821
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54