Tritoqualine

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

Identification

Name
Tritoqualine
Accession Number
DB13711
Type
Small Molecule
Groups
Approved
Description
Not Available
Structure
Thumb
Synonyms
  • Hypostamin
  • Hypostamine
  • Inhibostamin
  • Tritocualina
  • Tritoqualinum
External IDs
35NZ / 554L / L-554 / MCI-5011
Categories
UNII
F4MW5166YH
CAS number
14504-73-5
Weight
Average: 500.548
Monoisotopic: 500.215865998
Chemical Formula
C26H32N2O8
InChI Key
IRGJVQIJENCTQF-UHFFFAOYSA-N
InChI
InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
IUPAC Name
7-amino-4,5,6-triethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
SMILES
CCOC1=C(OCC)C(OCC)=C(N)C2=C1C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12

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
PathwayCategory
Tritoqualine H1-Antihistamine ActionDrug action
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2,5-Dimethoxy-4-ethylamphetamine2,5-Dimethoxy-4-ethylamphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
2,5-Dimethoxy-4-ethylthioamphetamine2,5-Dimethoxy-4-ethylthioamphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
3,4-Methylenedioxyamphetamine3,4-Methylenedioxyamphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
4-Bromo-2,5-dimethoxyamphetamine4-Bromo-2,5-dimethoxyamphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
AmphetamineAmphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
BenzphetamineBenzphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
Benzylpenicilloyl PolylysineTritoqualine may decrease effectiveness of Benzylpenicilloyl Polylysine as a diagnostic agent.
BetahistineThe therapeutic efficacy of Betahistine can be decreased when used in combination with Tritoqualine.
ChlorphentermineChlorphentermine may decrease the sedative and stimulatory activities of Tritoqualine.
DextroamphetamineDextroamphetamine may decrease the sedative and stimulatory activities of Tritoqualine.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0240249
ChemSpider
65119
ChEBI
135802
ChEMBL
CHEMBL2104445
Wikipedia
Tritoqualine
ATC Codes
R06AX21 — Tritoqualine

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.204 mg/mLALOGPS
logP2.65ALOGPS
logP3.31ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.29ChemAxon
pKa (Strongest Basic)7.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area110.94 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.49 m3·mol-1ChemAxon
Polarizability52.8 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Phthalide isoquinolines
Sub Class
Not Available
Direct Parent
Phthalide isoquinolines
Alternative Parents
Gallic acid and derivatives / Tetrahydroisoquinolines / Phthalides / Benzofuranones / Benzodioxoles / Anisoles / Alkyl aryl ethers / Aralkylamines / Vinylogous amides / Trialkylamines
show 11 more
Substituents
Phthalide isoquinoline / Gallic acid or derivatives / Benzofuranone / Isobenzofuranone / Phthalide / Tetrahydroisoquinoline / Benzodioxole / Isocoumaran / Anisole / Alkyl aryl ether
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:47 / Updated on November 02, 2018 07:44