Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
- DrugBank Accession Number
- DB07697
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine (DB07697)
- Weight
- Average: 454.517
Monoisotopic: 454.086842448 - Chemical Formula
- C19H22N2O7S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UPyruvate kinase PKM 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzo-1,4-dioxanes / Benzenesulfonyl compounds / Anisoles / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Piperazines / Para dioxins / Organosulfonamides / Sulfonyls show 6 more
- Substituents
- 1,4-diazinane / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzo-1,4-dioxane / Benzodioxane / Ether show 19 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
- HMGDKYUJSFVHIY-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
- IUPAC Name
- 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-(4-methoxybenzenesulfonyl)piperazine
- SMILES
- COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 650361
- PubChem Substance
- 99444168
- ChemSpider
- 565056
- ChEBI
- 92774
- ChEMBL
- CHEMBL1088762
- ZINC
- ZINC000001380276
- PDBe Ligand
- DZG
Clinical Trials
- Clinical Trials
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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 0.16 mg/mL ALOGPS logP 1.33 ALOGPS logP 1.07 Chemaxon logS -3.4 ALOGPS pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 102.45 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 109.5 m3·mol-1 Chemaxon Polarizability 45.46 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 + 0.9948 Blood Brain Barrier + 0.9624 Caco-2 permeable - 0.6035 P-glycoprotein substrate Substrate 0.734 P-glycoprotein inhibitor I Inhibitor 0.7878 P-glycoprotein inhibitor II Non-inhibitor 0.8458 Renal organic cation transporter Non-inhibitor 0.56 CYP450 2C9 substrate Non-substrate 0.7562 CYP450 2D6 substrate Non-substrate 0.7584 CYP450 3A4 substrate Substrate 0.6425 CYP450 1A2 substrate Non-inhibitor 0.919 CYP450 2C9 inhibitor Non-inhibitor 0.795 CYP450 2D6 inhibitor Non-inhibitor 0.9172 CYP450 2C19 inhibitor Inhibitor 0.787 CYP450 3A4 inhibitor Non-inhibitor 0.799 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7348 Ames test Non AMES toxic 0.5908 Carcinogenicity Non-carcinogens 0.8207 Biodegradation Not ready biodegradable 0.9684 Rat acute toxicity 2.5140 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6248 hERG inhibition (predictor II) Inhibitor 0.6901
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0100900000-040f19338bf705c32b4f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-dff978694b66e61bae57 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-f56ea8ee4937a92e0057 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-9a864b83305d3fb1392d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06ri-1106900000-452febf7c5695d5c5f61 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-1135900000-16e644a7409310c9d5da 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]- 197.91695 predictedDeepCCS 1.0 (2019) [M+H]+ 200.27495 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.77925 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the final rate-limiting step of glycolysis by mediating the transfer of a phosphoryl group from phosphoenolpyruvate (PEP) to ADP, generating ATP (PubMed:15996096, PubMed:1854723, PubMed:20847263). The ratio between the highly active tetrameric form and nearly inactive dimeric form determines whether glucose carbons are channeled to biosynthetic processes or used for glycolytic ATP production (PubMed:15996096, PubMed:1854723, PubMed:20847263). The transition between the 2 forms contributes to the control of glycolysis and is important for tumor cell proliferation and survival (PubMed:15996096, PubMed:1854723, PubMed:20847263)
- Specific Function
- ATP binding
- Gene Name
- PKM
- Uniprot ID
- P14618
- Uniprot Name
- Pyruvate kinase PKM
- Molecular Weight
- 57936.38 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 21:25 / Updated at June 12, 2020 16:52