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

Identification

Name
Saccharin
Accession Number
DB12418
Type
Small Molecule
Groups
Investigational
Description

Saccharin has been investigated for the treatment of Hypertension and Hyperglycemia.

Structure
Thumb
Synonyms
Not Available
External IDs
E-954(I) / INS NO.954(I) / INS-954(I)
Product Ingredients
IngredientUNIICASInChI Key
Saccharin calcium5101OP7P2I6381-91-5NNOYLBKZPCUCQT-UHFFFAOYSA-L
Saccharin potassiumK2BEG3J28N10332-51-1HEKURBKACCBNEJ-UHFFFAOYSA-M
Saccharin sodiumSB8ZUX40TY6155-57-3AYGJDUHQRFKLBG-UHFFFAOYSA-M
Categories
UNII
FST467XS7D
CAS number
81-07-2
Weight
Average: 183.185
Monoisotopic: 182.999013721
Chemical Formula
C7H5NO3S
InChI Key
CVHZOJJKTDOEJC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
IUPAC Name
2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione
SMILES
O=C1NS(=O)(=O)C2=C1C=CC=C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 3
inhibitor
Human
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
Human Metabolome Database
HMDB0029723
KEGG Compound
C12283
PubChem Compound
5143
PubChem Substance
347828662
ChemSpider
4959
BindingDB
29278
ChEBI
32111
ChEMBL
CHEMBL310671
HET
LSA
Wikipedia
Saccharin
PDB Entries
2q1b / 2q38 / 3srk / 4n1o / 4riv

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableWithdrawnTreatmentHigh Blood Pressure (Hypertension) / Hyperglycemias1

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 Solubility6.51 mg/mLALOGPS
logP0.09ALOGPS
logP0.45ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.24 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.39 m3·mol-1ChemAxon
Polarizability16.02 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-006x-5940000000-c3d4fc7537245087aa01
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0fiv-9200000000-3cbd853d90d67ac630ab
GC-MS Spectrum - GC-MSGC-MSsplash10-006x-5940000000-c3d4fc7537245087aa01
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0006-2940000000-42addba0b789ed51670d
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
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-4b6ed2bc790c007ba1d2
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-1548a4ac4e5c19442679
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-34f1a9ce4b083851e69f
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-20951911ba1a4f08d891
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-668e33ca497d39237e85
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-fdb874ff651646e63cab
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-65c93c049826341beddd
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-1548a4ac4e5c19442679
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-1548a4ac4e5c19442679
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-54eafaf51ea31a4d23c6
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-d248f91c063ab27c21d0
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-c92646389218a59f37b9
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-1900000000-b50ceac4dba57f7be6c7
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-0900000000-73352f91026a3f00a604
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-001i-0900000000-c9c9334260025c49503c
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-001i-0900000000-1548a4ac4e5c19442679

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
Benzenoids / Organosulfonic acids and derivatives / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,2-benzothiazole / Benzenoid / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Azacycle / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfone, lactam, 1,2-benzisothiazole (CHEBI:32111)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Zinc ion binding
Specific Function
Reversible hydration of carbon dioxide.
Gene Name
CA3
Uniprot ID
P07451
Uniprot Name
Carbonic anhydrase 3
Molecular Weight
29557.215 Da
References
  1. Nishimori I, Minakuchi T, Onishi S, Vullo D, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors: cloning, characterization, and inhibition studies of the cytosolic isozyme III with sulfonamides. Bioorg Med Chem. 2007 Dec 1;15(23):7229-36. Epub 2007 Aug 25. [PubMed:17826101]

Drug created on October 20, 2016 16:18 / Updated on November 02, 2018 09:06