2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
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Identification
- Generic Name
- 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
- DrugBank Accession Number
- DB06954
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.472
Monoisotopic: 371.086114167 - Chemical Formula
- C16H21NO5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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. View sample adverse effects data in our new Data Library!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 benzenoids. These are aromatic compounds containing one or more benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Not Available
- Sub Class
- Not Available
- Direct Parent
- Benzenoids
- Alternative Parents
- Sulfones / Organic sulfuric acids and derivatives / Organoheterocyclic compounds / Organooxygen compounds / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfuric acid or derivatives / Organoheterocyclic compound / Organooxygen compound / Sulfone
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BIASYWBGUYOWJR-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
- IUPAC Name
- 2-(cycloheptylmethyl)-1,1-dioxo-1lambda6-benzothiophen-6-yl sulfamate
- SMILES
- NS(=O)(=O)OC1=CC=C2C=C(CC3CCCCCC3)S(=O)(=O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11245700
- PubChem Substance
- 99443425
- ChemSpider
- 9420735
- BindingDB
- 25896
- ChEMBL
- CHEMBL476937
- ZINC
- ZINC000039123364
- PDBe Ligand
- 2C7
- PDB Entries
- 3dd8
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 0.0268 mg/mL ALOGPS logP 3.08 ALOGPS logP 2.69 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 10.53 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 103.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.82 m3·mol-1 Chemaxon Polarizability 37.61 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9081 Caco-2 permeable - 0.6221 P-glycoprotein substrate Non-substrate 0.7268 P-glycoprotein inhibitor I Non-inhibitor 0.703 P-glycoprotein inhibitor II Non-inhibitor 0.827 Renal organic cation transporter Non-inhibitor 0.8345 CYP450 2C9 substrate Non-substrate 0.7933 CYP450 2D6 substrate Non-substrate 0.8046 CYP450 3A4 substrate Non-substrate 0.5445 CYP450 1A2 substrate Non-inhibitor 0.5358 CYP450 2C9 inhibitor Non-inhibitor 0.6014 CYP450 2D6 inhibitor Non-inhibitor 0.8651 CYP450 2C19 inhibitor Non-inhibitor 0.5387 CYP450 3A4 inhibitor Non-inhibitor 0.856 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5591 Ames test Non AMES toxic 0.5486 Carcinogenicity Non-carcinogens 0.597 Biodegradation Not ready biodegradable 0.6925 Rat acute toxicity 2.4511 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Non-inhibitor 0.6942
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-8fbfb4c298af0f79fc8a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1009000000-6229e7ef7a534faffbe8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-36fdedb862d3cdad3251 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-5369000000-6f182eaa7d8a67ea6770 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9223000000-bed3a6459ced71296a1a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0m2a-3893000000-7386230413fdb2418b2a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.0273 predictedDeepCCS 1.0 (2019) [M+H]+ 181.51216 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.67336 predictedDeepCCS 1.0 (2019)
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
- 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. [Article]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52