(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
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Identification
- Generic Name
- (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
- DrugBank Accession Number
- DB08303
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 428.569
Monoisotopic: 428.155196784 - Chemical Formula
- C18H28N4O4S2
- 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 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiadiazines
- Sub Class
- Benzothiadiazines
- Direct Parent
- 1,2,4-benzothiadiazine-1,1-dioxides
- Alternative Parents
- Secondary alkylarylamines / N-methylpiperazines / Organosulfonamides / Benzenoids / Sulfonyls / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2,4-benzothiadiazine-1,1-dioxide / 1,4-diazinane / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / 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
- CUMKMTBOHBENJI-SFHVURJKSA-N
- InChI
- InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
- IUPAC Name
- (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1-dione
- SMILES
- [H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129629
- PubChem Substance
- 99444774
- ChemSpider
- 25060278
- ZINC
- ZINC000053683061
- PDBe Ligand
- NS3
- PDB Entries
- 3h6u
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 0.3 mg/mL ALOGPS logP 1.01 ALOGPS logP 1.4 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 10.02 Chemaxon pKa (Strongest Basic) 5.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 110.32 m3·mol-1 Chemaxon Polarizability 44.71 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 + 0.986 Blood Brain Barrier + 0.5344 Caco-2 permeable - 0.6329 P-glycoprotein substrate Substrate 0.8532 P-glycoprotein inhibitor I Non-inhibitor 0.5076 P-glycoprotein inhibitor II Non-inhibitor 0.9025 Renal organic cation transporter Non-inhibitor 0.7209 CYP450 2C9 substrate Non-substrate 0.645 CYP450 2D6 substrate Non-substrate 0.7354 CYP450 3A4 substrate Substrate 0.5383 CYP450 1A2 substrate Non-inhibitor 0.7832 CYP450 2C9 inhibitor Non-inhibitor 0.7161 CYP450 2D6 inhibitor Non-inhibitor 0.9044 CYP450 2C19 inhibitor Non-inhibitor 0.7082 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8123 Ames test Non AMES toxic 0.6572 Carcinogenicity Non-carcinogens 0.8284 Biodegradation Not ready biodegradable 0.9891 Rat acute toxicity 2.3859 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.868 hERG inhibition (predictor II) Inhibitor 0.6335
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0001900000-34c5f7bfaa4ae606ac05 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0001900000-2ffe90a8108874ea7686 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0004900000-3479357df05730dda107 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0100900000-fc8a1be30cd6481fc6b2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9232100000-02a2141e09c2035410f9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fi1-8430900000-29f4ebe28f6f9c238c37 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]- 192.23112 predictedDeepCCS 1.0 (2019) [M+H]+ 194.58913 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.68228 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