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Identification
NameSulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester
Accession NumberDB02894  (EXPT02924)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 361.346
Monoisotopic: 361.013737085
Chemical FormulaC9H15NO10S2
InChI KeyInChIKey=GGOAQSGCBDRTHT-AZRUVXNYSA-N
InChI
InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7-,9-/m0/s1
IUPAC Name
[(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ⁶-thiatricyclo[7.3.0.0²,⁶]dodecan-9-yl]methyl sulfamate
SMILES
CC1(C)O[[email protected]]2[[email protected]]3OS(=O)(=O)O[[email protected]]3CO[C@@]2(COS(N)(=O)=O)O1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dioxolopyrans. These are compounds containing a dioxolopyran moiety, which consistts of a dioxole ring fused to a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolopyrans
Sub ClassNot Available
Direct ParentDioxolopyrans
Alternative Parents
Substituents
  • Dioxolopyran
  • Sulfuric acid diester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Oxane
  • Monosaccharide
  • Organic sulfuric acid or derivatives
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9918
Blood Brain Barrier+0.9173
Caco-2 permeable-0.6098
P-glycoprotein substrateNon-substrate0.7156
P-glycoprotein inhibitor IInhibitor0.5059
P-glycoprotein inhibitor IINon-inhibitor0.9818
Renal organic cation transporterNon-inhibitor0.8993
CYP450 2C9 substrateNon-substrate0.942
CYP450 2D6 substrateNon-substrate0.8765
CYP450 3A4 substrateNon-substrate0.5136
CYP450 1A2 substrateNon-inhibitor0.67
CYP450 2C9 inhibitorNon-inhibitor0.7616
CYP450 2D6 inhibitorNon-inhibitor0.8758
CYP450 2C19 inhibitorNon-inhibitor0.6717
CYP450 3A4 inhibitorNon-inhibitor0.9078
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8448
Ames testAMES toxic0.5148
CarcinogenicityNon-carcinogens0.6375
BiodegradationNot ready biodegradable0.9669
Rat acute toxicity2.6100 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9158
hERG inhibition (predictor II)Non-inhibitor0.8684
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.1 mg/mLALOGPS
logP-0.51ALOGPS
logP-0.62ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.09ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area149.68 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.31 m3·mol-1ChemAxon
Polarizability30.73 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19