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Thioctic acid tromethamine

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Data Packages
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Identification

Generic Name
Thioctic acid tromethamine
DrugBank Accession Number
DB06253
Background

A salt of alpha-lipoic acid and tromethamine; may be useful in treating vascular stress in patients with diabetes.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 327.45
Monoisotopic: 327.117415257
Chemical Formula
C12H25NO5S2
Synonyms
  • (R)-5-(1,2-dithiolaln-3-yl)-pentanoic acid tromethamine
  • Thioctic acid tromethamine
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Pharmacology

Indication

Investigated for use/treatment in diabetes mellitus type 2, neuropathy (diabetic), and vascular diseases.

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Contraindications & Blackbox Warnings
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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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as lipoic acids and derivatives. These are compounds containing a lipoic acid moiety (or a derivative thereof), which consists of a pentanoic acid (or derivative) attached to the C3 carbon atom of a 1,2-dithiolane ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Dithiolanes
Sub Class
Lipoic acids and derivatives
Direct Parent
Lipoic acids and derivatives
Alternative Parents
Medium-chain fatty acids / Thia fatty acids / Heterocyclic fatty acids / 1,2-dithiolanes / Organic disulfides / 1,2-aminoalcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides
show 3 more
Substituents
1,2-aminoalcohol / 1,2-dithiolane / Alcohol / Aliphatic heteromonocyclic compound / Amine / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl
show 15 more
Molecular Framework
Not Available
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HK7B1AJA3Q
CAS number
137314-40-0
InChI Key
CCTREOMTIFSZAU-OGFXRTJISA-N
InChI
InChI=1S/C8H14O2S2.C4H11NO3/c9-8(10)4-2-1-3-7-5-6-11-12-7;5-4(1-6,2-7)3-8/h7H,1-6H2,(H,9,10);6-8H,1-3,5H2/t7-;/m1./s1
IUPAC Name
2-amino-2-(hydroxymethyl)propane-1,3-diol; 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
SMILES
NC(CO)(CO)CO.OC(=O)CCCC[C@@H]1CCSS1

References

General References
Not Available
ChemSpider
8016086

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.224 mg/mLALOGPS
logP2.75ALOGPS
logP2.11Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)4.52Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity54.37 m3·mol-1Chemaxon
Polarizability21.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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]-168.1074
predicted
DeepCCS 1.0 (2019)
[M+H]+170.46541
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.55855
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:19 / Updated at June 12, 2020 16:52