Identification
Name1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide
Accession NumberDB03294  (EXPT02893)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 244.291
Monoisotopic: 243.997633512
Chemical FormulaC8H8N2O3S2
InChI KeyDFPYCCVFXMWMJM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
IUPAC Name
1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide
SMILES
CN1SC(=O)C2=CC(=CC=C12)S(N)(=O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Carbonic anhydrase 2ProteinunknownNot AvailableHumanP00918 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.96 mg/mLALOGPS
logP0.66ALOGPS
logP0.78ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.47 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.22 m3·mol-1ChemAxon
Polarizability22.8 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.898
Caco-2 permeable-0.5934
P-glycoprotein substrateNon-substrate0.8231
P-glycoprotein inhibitor INon-inhibitor0.9629
P-glycoprotein inhibitor IINon-inhibitor0.9423
Renal organic cation transporterNon-inhibitor0.891
CYP450 2C9 substrateNon-substrate0.6163
CYP450 2D6 substrateNon-substrate0.8021
CYP450 3A4 substrateNon-substrate0.6399
CYP450 1A2 substrateNon-inhibitor0.5875
CYP450 2C9 inhibitorNon-inhibitor0.6205
CYP450 2D6 inhibitorNon-inhibitor0.9356
CYP450 2C19 inhibitorNon-inhibitor0.5096
CYP450 3A4 inhibitorNon-inhibitor0.611
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.93
Ames testNon AMES toxic0.7414
CarcinogenicityNon-carcinogens0.8522
BiodegradationNot ready biodegradable0.9665
Rat acute toxicity2.3402 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9585
hERG inhibition (predictor II)Non-inhibitor0.8984
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzenoids. These are aromatic compounds containing one or more benzene rings.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassNot Available
Direct ParentBenzenoids
Alternative ParentsOrganosulfonamides / Vinylogous amides / Thiazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
SubstituentsOrganosulfonic acid amide / Benzenoid / Azole / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Thiazole / Aminosulfonyl compound / Vinylogous amide / Heteroaromatic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsbenzothiazoles, sulfonamide (CHEBI:45540 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
Uniprot Name:
Carbonic anhydrase 2
Molecular Weight:
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:46