Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]
Identification
- Generic Name
- Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]
- DrugBank Accession Number
- DB03262
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03262)
- Weight
- Average: 457.544
Monoisotopic: 457.043597425 - Chemical Formula
- C17H19N3O6S3
- 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
- Thienothiazines / 2,3,5-trisubstituted thiophenes / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / 1,2-thiazines / Organosulfonamides / Morpholines / Aminosulfonyl compounds / Heteroaromatic compounds / Trialkylamines show 6 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2,3,5-trisubstituted thiophene / Amine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Dialkyl ether / Ether / Heteroaromatic compound show 23 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
- PZLYYZPXSSNGJS-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
- IUPAC Name
- 2-(3-hydroxyphenyl)-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
- SMILES
- NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)N(C(CN1CCOCC1)=C2)C1=CC(O)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369172
- PubChem Substance
- 46509150
- ChemSpider
- 3571857
- BindingDB
- 11390
- ChEMBL
- CHEMBL353861
- ZINC
- ZINC000012503368
- PDBe Ligand
- INQ
- PDB Entries
- 1i91
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 0.146 mg/mL ALOGPS logP 0.96 ALOGPS logP 1.02 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 8.12 Chemaxon pKa (Strongest Basic) 4.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 130.24 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 108.92 m3·mol-1 Chemaxon Polarizability 44.37 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 + 0.982 Blood Brain Barrier + 0.5759 Caco-2 permeable - 0.6238 P-glycoprotein substrate Substrate 0.7468 P-glycoprotein inhibitor I Inhibitor 0.5074 P-glycoprotein inhibitor II Non-inhibitor 0.6125 Renal organic cation transporter Non-inhibitor 0.7395 CYP450 2C9 substrate Non-substrate 0.781 CYP450 2D6 substrate Non-substrate 0.7888 CYP450 3A4 substrate Substrate 0.5181 CYP450 1A2 substrate Non-inhibitor 0.7451 CYP450 2C9 inhibitor Non-inhibitor 0.545 CYP450 2D6 inhibitor Non-inhibitor 0.8793 CYP450 2C19 inhibitor Inhibitor 0.5135 CYP450 3A4 inhibitor Inhibitor 0.7473 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7574 Ames test Non AMES toxic 0.6097 Carcinogenicity Non-carcinogens 0.6455 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4000 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.7643 hERG inhibition (predictor II) Inhibitor 0.6167
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
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- 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