Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester
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Identification
- Generic Name
- Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester
- DrugBank Accession Number
- DB02894
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 361.346
Monoisotopic: 361.013737085 - Chemical Formula
- C9H15NO10S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dioxolopyrans. These are compounds containing a dioxolopyran moiety, which consists of a dioxole ring fused to a pyran ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Dioxolopyrans
- Sub Class
- Not Available
- Direct Parent
- Dioxolopyrans
- Alternative Parents
- Sulfuric acid diesters / Ketals / Oxanes / Monosaccharides / Alkyl sulfates / 1,3-dioxolanes / Oxacyclic compounds / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
- Substituents
- Acetal / Aliphatic heteropolycyclic compound / Alkyl sulfate / Dioxolopyran / Hydrocarbon derivative / Ketal / Meta-dioxolane / Monosaccharide / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GGOAQSGCBDRTHT-JAKMQLQISA-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+/m1/s1
- IUPAC Name
- [(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate
- SMILES
- [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OS(=O)(=O)O2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445393
- PubChem Substance
- 46507400
- ChemSpider
- 393044
- BindingDB
- 13057
- ChEMBL
- CHEMBL417656
- ZINC
- ZINC000014277355
- PDBe Ligand
- SMS
- PDB Entries
- 1eou
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 10.1 mg/mL ALOGPS logP -0.51 ALOGPS logP -0.62 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 11.09 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 149.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 66.31 m3·mol-1 Chemaxon Polarizability 30.88 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9918 Blood Brain Barrier + 0.9173 Caco-2 permeable - 0.6098 P-glycoprotein substrate Non-substrate 0.7156 P-glycoprotein inhibitor I Inhibitor 0.5059 P-glycoprotein inhibitor II Non-inhibitor 0.9818 Renal organic cation transporter Non-inhibitor 0.8993 CYP450 2C9 substrate Non-substrate 0.942 CYP450 2D6 substrate Non-substrate 0.8765 CYP450 3A4 substrate Non-substrate 0.5136 CYP450 1A2 substrate Non-inhibitor 0.67 CYP450 2C9 inhibitor Non-inhibitor 0.7616 CYP450 2D6 inhibitor Non-inhibitor 0.8758 CYP450 2C19 inhibitor Non-inhibitor 0.6717 CYP450 3A4 inhibitor Non-inhibitor 0.9078 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8448 Ames test AMES toxic 0.5148 Carcinogenicity Non-carcinogens 0.6375 Biodegradation Not ready biodegradable 0.9669 Rat acute toxicity 2.6100 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9158 hERG inhibition (predictor II) Non-inhibitor 0.8684
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsCarbonic anhydrase 2
- Kind
- Protein
- Organism
- Humans
- 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 in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52