Tedatioxetine

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

Identification

Generic Name
Tedatioxetine
DrugBank Accession Number
DB12641
Background

Tedatioxetine has been used in trials studying the treatment of Major Depressive Disorder.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 283.43
Monoisotopic: 283.139470854
Chemical Formula
C18H21NS
Synonyms
  • Tedatioxetine
External IDs
  • LU AA24530

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Diarylthioethers / Thiophenol ethers / Toluenes / Aralkylamines / Sulfenyl compounds / Dialkylamines / Azacyclic compounds / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Benzenoid / Diarylthioether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5H681S8O3S
CAS number
508233-95-2
InChI Key
CVASBKDYSQKLSO-UHFFFAOYSA-N
InChI
InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
IUPAC Name
4-{2-[(4-methylphenyl)sulfanyl]phenyl}piperidine
SMILES
CC1=CC=C(SC2=CC=CC=C2C2CCNCC2)C=C1

References

General References
Not Available
PubChem Compound
9878913
PubChem Substance
347828849
ChemSpider
8054590
ChEMBL
CHEMBL2104986
ZINC
ZINC000034003654
Wikipedia
Tedatioxetine

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
2CompletedTreatmentMajor Depressive Disorder (MDD)1somestatusstop reasonjust information to hide

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 Solubility0.000695 mg/mLALOGPS
logP4.6ALOGPS
logP4.78Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)10.03Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity89.2 m3·mol-1Chemaxon
Polarizability33.21 Å3Chemaxon
Number of Rings3Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0970000000-af6f9a8c63cedb30904f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0590000000-c6b75ab561f0bc713229
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-6920000000-4e51cf8daea0d012ee6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3930000000-e57cd7f49184424fb9cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-9720000000-9111c272d3a38dd95af4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-5970000000-d84fc6bd518a7750b64d
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]-161.22276
predicted
DeepCCS 1.0 (2019)
[M+H]+163.58076
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.6739
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:23 / Updated at February 21, 2021 18:53