Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
- DrugBank Accession Number
- DB07692
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (DB07692)
- Weight
- Average: 460.472
Monoisotopic: 460.057434108 - Chemical Formula
- C18H18F2N2O6S2
- 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
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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 / Alkyl aryl ethers / Fluorobenzenes / Piperazines / Para dioxins / Organosulfonamides / Aryl fluorides / Sulfonyls / Oxacyclic compounds show 6 more
- Substituents
- 1,4-diazinane / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzo-1,4-dioxane / Benzodioxane show 21 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
- SHWNKRPMUBFWKE-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
- IUPAC Name
- 1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
- SMILES
- FC1=CC=CC(F)=C1S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1
References
- General References
- Not Available
- External Links
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 0.189 mg/mL ALOGPS logP 1.68 ALOGPS logP 1.51 Chemaxon logS -3.4 ALOGPS pKa (Strongest Basic) -4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 93.22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 103.47 m3·mol-1 Chemaxon Polarizability 42.19 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 + 1.0 Blood Brain Barrier + 0.9205 Caco-2 permeable - 0.5995 P-glycoprotein substrate Substrate 0.6058 P-glycoprotein inhibitor I Inhibitor 0.7401 P-glycoprotein inhibitor II Non-inhibitor 0.8493 Renal organic cation transporter Non-inhibitor 0.6589 CYP450 2C9 substrate Non-substrate 0.8572 CYP450 2D6 substrate Non-substrate 0.7788 CYP450 3A4 substrate Substrate 0.5416 CYP450 1A2 substrate Inhibitor 0.6452 CYP450 2C9 inhibitor Non-inhibitor 0.7915 CYP450 2D6 inhibitor Inhibitor 0.5 CYP450 2C19 inhibitor Inhibitor 0.9019 CYP450 3A4 inhibitor Non-inhibitor 0.8578 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6793 Ames test Non AMES toxic 0.6217 Carcinogenicity Non-carcinogens 0.7826 Biodegradation Not ready biodegradable 0.9941 Rat acute toxicity 2.5816 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6551 hERG inhibition (predictor II) Inhibitor 0.6872
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0100900000-b7c1dc29bd98ccbb4cba Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-7f0158e9bc5a33d74b39 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-a5dae5a404bf28896a4b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02cb-3117900000-9ad5545cf1791975b641 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-0000900000-91b1da8aca4926b7b680 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-0013900000-380f089e68e22845de77 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]- 194.22151 predictedDeepCCS 1.0 (2019) [M+H]+ 196.57953 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.41008 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