NAV

Tiadenol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tiadenol
DrugBank Accession Number
DB13348
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 294.51
Monoisotopic: 294.168722554
Chemical Formula
C14H30O2S2
Synonyms
  • Tiadenol
External IDs
  • LL 1558
  • LL-1558
  • NSC-66316
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Pharmacology

Indication

Not Available

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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

Products

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Categories

ATC Codes
C10AX03 — Tiadenol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Dialkylthioethers
Direct Parent
Dialkylthioethers
Alternative Parents
Sulfenyl compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Dialkylthioether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol / Sulfenyl compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
22251270CX
CAS number
6964-20-1
InChI Key
WRCITXQNXAIKLR-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2
IUPAC Name
2-({10-[(2-hydroxyethyl)sulfanyl]decyl}sulfanyl)ethan-1-ol
SMILES
OCCSCCCCCCCCCCSCCO

References

General References
Not Available
ChemSpider
21885
RxNav
38248
ChEBI
135235
ChEMBL
CHEMBL1697775
ZINC
ZINC000004217555
Wikipedia
Tiadenol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Tablet
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0021 mg/mLALOGPS
logP3.98ALOGPS
logP3.41Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)15.25Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity86.02 m3·mol-1Chemaxon
Polarizability37.94 Å3Chemaxon
Number of Rings0Chemaxon
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-MSsplash10-00kb-9560000000-a6377ced5b8554a37a61
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-d8bfa761920754b365b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1090000000-a0361fa4a8db14c1a366
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-1690000000-ee09ff4217b16be5d747
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9000000000-1f6a23bc355554885a29
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-e224a14bab75b7a23d32
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-9000000000-a691eaf5ef2319817a2f
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]-184.1842053
predicted
DarkChem Lite v0.1.0
[M-H]-162.82288
predicted
DeepCCS 1.0 (2019)
[M+H]+181.7593053
predicted
DarkChem Lite v0.1.0
[M+H]+166.7735
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.3048053
predicted
DarkChem Lite v0.1.0
[M+Na]+176.2018
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at February 21, 2021 18:54