Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]
Identification
- Generic Name
- Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]
- DrugBank Accession Number
- DB03598
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03598)
- Weight
- Average: 471.571
Monoisotopic: 471.059247489 - Chemical Formula
- C18H21N3O6S3
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Methoxyanilines / Thienothiazines / 2,3,5-trisubstituted thiophenes / Anisoles / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / Morpholines / 1,2-thiazines / Organosulfonamides show 9 more
- Substituents
- 2,3,5-trisubstituted thiophene / Alkyl aryl ether / Amine / Aminosulfonyl compound / Anisole / Aromatic heteropolycyclic compound / Azacycle / Dialkyl ether / Ether / Heteroaromatic compound show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XSUAVPPTKHUTDX-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
- IUPAC Name
- 2-(3-methoxyphenyl)-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
- SMILES
- COC1=CC=CC(=C1)N1C(CN2CCOCC2)=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369171
- PubChem Substance
- 46507006
- ChemSpider
- 3571856
- BindingDB
- 11391
- ChEMBL
- CHEMBL433921
- ZINC
- ZINC000012503776
- PDBe Ligand
- INL
- PDB Entries
- 1i8z
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 0.0734 mg/mL ALOGPS logP 1.09 ALOGPS logP 1.17 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.14 Chemaxon pKa (Strongest Basic) 4.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.24 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 113.4 m3·mol-1 Chemaxon Polarizability 46.14 Å3 Chemaxon Number of Rings 4 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 + 0.9957 Blood Brain Barrier + 0.835 Caco-2 permeable - 0.6117 P-glycoprotein substrate Substrate 0.7728 P-glycoprotein inhibitor I Inhibitor 0.7839 P-glycoprotein inhibitor II Inhibitor 0.6313 Renal organic cation transporter Non-inhibitor 0.6534 CYP450 2C9 substrate Non-substrate 0.7461 CYP450 2D6 substrate Non-substrate 0.7675 CYP450 3A4 substrate Substrate 0.6456 CYP450 1A2 substrate Non-inhibitor 0.6725 CYP450 2C9 inhibitor Inhibitor 0.5245 CYP450 2D6 inhibitor Non-inhibitor 0.8791 CYP450 2C19 inhibitor Inhibitor 0.6886 CYP450 3A4 inhibitor Inhibitor 0.8192 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8979 Ames test Non AMES toxic 0.5896 Carcinogenicity Non-carcinogens 0.709 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5170 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8455 hERG inhibition (predictor II) Inhibitor 0.7144
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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.
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52