Iguratimod

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
Iguratimod
Accession Number
DB12233
Type
Small Molecule
Groups
Investigational
Description

Iguratimod is under investigation in Rheumatoid Arthritis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
4IHY34Y2NV
CAS number
123663-49-0
Weight
Average: 374.37
Monoisotopic: 374.057257353
Chemical Formula
C17H14N2O6S
InChI Key
ANMATWQYLIFGOK-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
IUPAC Name
N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)carboximidic acid
SMILES
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C2C(=O)C(=COC2=C1)N=CO

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
124246
PubChem Substance
347828512
ChemSpider
110694
ChEBI
31689
ChEMBL
CHEMBL2107455
Wikipedia
Iguratimod

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2RecruitingTreatmentSjögren's Syndrome1
2RecruitingTreatmentNephritis, Lupus1
4Active Not RecruitingTreatmentRheumatoid Arthritis1
4CompletedTreatmentRheumatoid Arthritis1
4RecruitingTreatmentRheumatoid Arthritis1
4Unknown StatusTreatmentRheumatoid Arthritis2
Not AvailableCompletedNot AvailableRheumatoid Arthritis1
Not AvailableNot Yet RecruitingTreatmentNephritis, Lupus1
Not AvailableRecruitingTreatmentTransplantation, Kidney1

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 Solubility0.0556 mg/mLALOGPS
logP2.07ALOGPS
logP1.25ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-0.034ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area114.29 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.31 m3·mol-1ChemAxon
Polarizability36.28 Å3ChemAxon
Number of Rings3ChemAxon
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 chromones. These are compounds containing a benzopyran-4-one moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
Chromones
Alternative Parents
Diarylethers / Sulfanilides / Phenoxy compounds / Phenol ethers / N-arylamides / Pyranones and derivatives / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Heteroaromatic compounds
show 6 more
Substituents
Diaryl ether / Chromone / Sulfanilide / N-arylamide / Phenol ether / Phenoxy compound / Pyranone / Benzenoid / Pyran / Organosulfonic acid amide
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:41 / Updated on June 04, 2019 07:34