1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
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Identification
- Generic Name
- 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
- DrugBank Accession Number
- DB08593
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 212.226
Monoisotopic: 212.025562822 - Chemical Formula
- C8H8N2O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 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 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
- Alpha amino acids and derivatives / Thiadiazolidines / Organic sulfuric acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfuric acid or derivatives
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- thiadiazolidine (CHEBI:45831)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L4SBH33TJR
- CAS number
- Not Available
- InChI Key
- LDCZCUKQWRZSDT-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)
- IUPAC Name
- 5-phenyl-1lambda6,2,5-thiadiazolidine-1,1,3-trione
- SMILES
- O=C1CN(C2=CC=CC=C2)S(=O)(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369452
- PubChem Substance
- 99445064
- ChemSpider
- 3572009
- BindingDB
- 50166434
- ChEMBL
- CHEMBL190801
- ZINC
- ZINC000006475522
- PDBe Ligand
- T2D
- PDB Entries
- 2bge
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 6.34 mg/mL ALOGPS logP 0.16 ALOGPS logP -0.2 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 3.78 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.42 m3·mol-1 Chemaxon Polarizability 19.36 Å3 Chemaxon Number of Rings 2 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 + 0.9524 Caco-2 permeable - 0.6171 P-glycoprotein substrate Non-substrate 0.6974 P-glycoprotein inhibitor I Non-inhibitor 0.9112 P-glycoprotein inhibitor II Non-inhibitor 0.9931 Renal organic cation transporter Non-inhibitor 0.9211 CYP450 2C9 substrate Non-substrate 0.6719 CYP450 2D6 substrate Non-substrate 0.8406 CYP450 3A4 substrate Non-substrate 0.6037 CYP450 1A2 substrate Non-inhibitor 0.835 CYP450 2C9 inhibitor Non-inhibitor 0.6985 CYP450 2D6 inhibitor Non-inhibitor 0.8936 CYP450 2C19 inhibitor Non-inhibitor 0.7425 CYP450 3A4 inhibitor Non-inhibitor 0.8927 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7734 Ames test Non AMES toxic 0.6645 Carcinogenicity Non-carcinogens 0.7425 Biodegradation Not ready biodegradable 0.6423 Rat acute toxicity 2.4414 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9674 hERG inhibition (predictor II) Non-inhibitor 0.9056
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pb9-1900000000-ea34375e4a701e7c9b86 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-17ea27166b474b4d65ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-d7f5e663862177f9d69e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-8e4d8fabb74abd3a076c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1090000000-39bd0454b4dd07ee147d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-7900000000-6b14302f700becce0690 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-c4237208541e1f2d3ab6 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]- 137.053 predictedDeepCCS 1.0 (2019) [M+H]+ 139.50113 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.97089 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 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 21:33 / Updated at June 12, 2020 16:52