(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide
Star0
Identification
- Generic Name
- (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide
- DrugBank Accession Number
- DB04081
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 310.413
Monoisotopic: 310.011569016 - Chemical Formula
- C9H14N2O4S3
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiophenes
- Sub Class
- 2,3,5-trisubstituted thiophenes
- Direct Parent
- 2,3,5-trisubstituted thiophenes
- Alternative Parents
- Aralkylamines / Thiopyrans / Organosulfonamides / Sulfones / Heteroaromatic compounds / Aminosulfonyl compounds / Dialkylamines / Organic oxides / Hydrocarbon derivatives
- Substituents
- 2,3,5-trisubstituted thiophene / Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PYXFWOIZPYXNRU-FSPLSTOPSA-N
- InChI
- InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1
- IUPAC Name
- (2S,4S)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide
- SMILES
- [H][C@]1(C)C[C@]([H])(NC)C2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288859
- PubChem Substance
- 46506440
- ChemSpider
- 4450925
- BindingDB
- 50041041
- ChEMBL
- CHEMBL273822
- ZINC
- ZINC000003870400
- PDBe Ligand
- MTS
- PDB Entries
- 1cin
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 1.08 mg/mL ALOGPS logP -0.59 ALOGPS logP -0.48 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 8.16 Chemaxon pKa (Strongest Basic) 6.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 67.71 m3·mol-1 Chemaxon Polarizability 29.54 Å3 Chemaxon Number of Rings 2 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 + 0.9755 Blood Brain Barrier + 0.5811 Caco-2 permeable - 0.6448 P-glycoprotein substrate Non-substrate 0.5821 P-glycoprotein inhibitor I Non-inhibitor 0.9317 P-glycoprotein inhibitor II Non-inhibitor 0.9539 Renal organic cation transporter Non-inhibitor 0.9031 CYP450 2C9 substrate Non-substrate 0.7236 CYP450 2D6 substrate Non-substrate 0.8543 CYP450 3A4 substrate Non-substrate 0.5448 CYP450 1A2 substrate Non-inhibitor 0.7409 CYP450 2C9 inhibitor Non-inhibitor 0.8106 CYP450 2D6 inhibitor Non-inhibitor 0.9357 CYP450 2C19 inhibitor Non-inhibitor 0.8089 CYP450 3A4 inhibitor Non-inhibitor 0.7889 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8658 Ames test Non AMES toxic 0.6804 Carcinogenicity Non-carcinogens 0.8335 Biodegradation Not ready biodegradable 0.9912 Rat acute toxicity 2.2237 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9793 hERG inhibition (predictor II) Non-inhibitor 0.9459
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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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