Tofogliflozin

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
Tofogliflozin
Accession Number
DB11824
Type
Small Molecule
Groups
Investigational
Description

Tofogliflozin has been used in trials studying the treatment and prevention of Diabetes Mellitus Type 2.

Structure
Thumb
Synonyms
  • Tofogliflozin anhydrous
External IDs
CSG 452 / CSG-452 / R-7201 / RO-4998452 / RO4998452
Product Ingredients
IngredientUNIICASInChI Key
Tofogliflozin hydrateP8DD8KX4O41201913-82-7ZXOCGDDVNPDRIW-NHFZGCSJSA-N
Categories
UNII
554245W62T
CAS number
903565-83-3
Weight
Average: 386.444
Monoisotopic: 386.172938557
Chemical Formula
C22H26O6
InChI Key
VWVKUNOPTJGDOB-BDHVOXNPSA-N
InChI
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
IUPAC Name
(1S,3'R,4'S,5'S,6'R)-6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol
SMILES
CCC1=CC=C(CC2=CC=C3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C=C1

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
46908929
PubChem Substance
347828171
ChemSpider
28530778
BindingDB
50396779
ChEBI
136041
ChEMBL
CHEMBL2110731
Wikipedia
Tofogliflozin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedPreventionType 2 Diabetes Mellitus1
1CompletedTreatmentType 2 Diabetes Mellitus2
2CompletedTreatmentType 2 Diabetes Mellitus1
4CompletedTreatmentType 2 Diabetes Mellitus1
4RecruitingTreatmentNon-Alcoholic Fatty Liver Disease (NAFLD)1

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 Solubility0.327 mg/mLALOGPS
logP1.5ALOGPS
logP2.47ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity103.33 m3·mol-1ChemAxon
Polarizability41.48 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 isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isocoumarans
Sub Class
Not Available
Direct Parent
Isocoumarans
Alternative Parents
Isobenzofurans / Ketals / Oxanes / Monosaccharides / Benzene and substituted derivatives / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Isocoumaran / Isobenzofuran / Ketal / Monocyclic benzene moiety / Benzenoid / Monosaccharide / Oxane / Secondary alcohol / Acetal / Oxacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:51 / Updated on June 04, 2019 07:27