Tozadenant

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

Identification

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Name
Tozadenant
Accession Number
DB12203
Type
Small Molecule
Groups
Investigational
Description

Tozadenant has been investigated for the basic science of Cocaine Dependence.

Structure
Thumb
Synonyms
Not Available
External IDs
Syn115
Categories
UNII
D9K857J81I
CAS number
870070-55-6
Weight
Average: 406.5
Monoisotopic: 406.167476507
Chemical Formula
C19H26N4O4S
InChI Key
XNBRWUQWSKXMPW-UHFFFAOYSA-N
InChI
InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
IUPAC Name
4-hydroxy-N-[4-methoxy-7-(morpholin-4-yl)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide
SMILES
COC1=C2N=C(NC(=O)N3CCC(C)(O)CC3)SC2=C(C=C1)N1CCOCC1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11618368
PubChem Substance
347828487
ChemSpider
9793117
BindingDB
50011294
ChEMBL
CHEMBL2105747
HET
9XW
PDB Entries
5olo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0CompletedBasic ScienceDependence, Cocaine1
1CompletedBasic ScienceN/A, as Healthy Volunteers1
1TerminatedBasic ScienceHepatic Impairment1
1TerminatedOtherAbuse Potential1
2CompletedTreatmentParkinson's Disease (PD)1
3TerminatedTreatmentIdiopathic Parkinson's Disease2

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 Solubility0.111 mg/mLALOGPS
logP1.96ALOGPS
logP1.48ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.76ChemAxon
pKa (Strongest Basic)0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.16 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity108.26 m3·mol-1ChemAxon
Polarizability43.33 Å3ChemAxon
Number of Rings4ChemAxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
Methoxyanilines / Piperidinecarboxamides / Anisoles / Dialkylarylamines / Alkyl aryl ethers / Morpholines / Tertiary alcohols / Heteroaromatic compounds / Thiazoles / Ureas
show 6 more
Substituents
1,3-benzothiazole / 1-piperidinecarboxamide / Piperidinecarboxamide / Methoxyaniline / Anisole / Phenol ether / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Alkyl aryl ether / Benzenoid
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:36 / Updated on June 04, 2019 07:33