(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
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Identification
- Generic Name
- (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
- DrugBank Accession Number
- DB08304
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 413.555
Monoisotopic: 413.144297747 - Chemical Formula
- C18H27N3O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 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 benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiazines
- Sub Class
- Not Available
- Direct Parent
- Benzothiazines
- Alternative Parents
- N-methylpiperazines / Organosulfonamides / Benzenoids / 1,2-thiazines / Sulfonyls / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,4-diazinane / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzothiazine / Hydrocarbon derivative / N-alkylpiperazine / N-methylpiperazine / Organic nitrogen 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
- QZBQVXXESPXFPZ-QGZVFWFLSA-N
- InChI
- InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
- IUPAC Name
- (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1-dione
- SMILES
- [H][C@@]1(CC2=C(C=C(C=C2)S(=O)(=O)N2CCN(C)CC2)S(=O)(=O)N1)C1CCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129630
- PubChem Substance
- 99444775
- ChemSpider
- 25060279
- ZINC
- ZINC000038397218
- PDBe Ligand
- NS6
- PDB Entries
- 3h6v
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 0.241 mg/mL ALOGPS logP 0.77 ALOGPS logP 1.47 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 9.57 Chemaxon pKa (Strongest Basic) 5.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.79 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 105.24 m3·mol-1 Chemaxon Polarizability 43.03 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 + 0.9974 Blood Brain Barrier + 0.9476 Caco-2 permeable - 0.6577 P-glycoprotein substrate Substrate 0.8537 P-glycoprotein inhibitor I Non-inhibitor 0.6011 P-glycoprotein inhibitor II Non-inhibitor 0.975 Renal organic cation transporter Non-inhibitor 0.6699 CYP450 2C9 substrate Non-substrate 0.7093 CYP450 2D6 substrate Non-substrate 0.7497 CYP450 3A4 substrate Substrate 0.5685 CYP450 1A2 substrate Non-inhibitor 0.8159 CYP450 2C9 inhibitor Non-inhibitor 0.8036 CYP450 2D6 inhibitor Non-inhibitor 0.8347 CYP450 2C19 inhibitor Non-inhibitor 0.5914 CYP450 3A4 inhibitor Inhibitor 0.6905 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7543 Ames test Non AMES toxic 0.6657 Carcinogenicity Non-carcinogens 0.8388 Biodegradation Not ready biodegradable 0.9907 Rat acute toxicity 2.3512 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8565 hERG inhibition (predictor II) Non-inhibitor 0.5336
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-0003900000-c895149fb07a550f59ab Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ik9-0400900000-5b3c040d29d6f7624cd0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-b5410530c817317323d2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kft-9111000000-3e6fd4320e64a3eeb25a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0100900000-632191e5eac1617d7ab3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9103100000-479581f031517681da43 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]- 200.30167 predictedDeepCCS 1.0 (2019) [M+H]+ 202.65968 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.75282 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate receptor 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ionotropic glutamate receptor activity
- Specific Function
- Receptor for glutamate that functions as ligand-gated ion channel in the central nervous system and plays an important role in excitatory synaptic transmission. L-glutamate acts as an excitatory ne...
- Gene Name
- GRIA2
- Uniprot ID
- P42262
- Uniprot Name
- Glutamate receptor 2
- Molecular Weight
- 98820.32 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 21:30 / Updated at June 12, 2020 16:52