5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
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Identification
- Generic Name
- 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
- DrugBank Accession Number
- DB07134
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.794
Monoisotopic: 327.974311251 - Chemical Formula
- C12H9ClN2O3S2
- 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Benzene and substituted derivatives / Aryl chlorides / Thiophenes / Thiadiazolidines / Organic sulfuric acids and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides show 3 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LCPRWBWCEGWNKF-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
- IUPAC Name
- 5-(4-chloro-5-phenylthiophen-3-yl)-1lambda6,2,5-thiadiazolidine-1,1,3-trione
- SMILES
- ClC1=C(SC=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16058639
- PubChem Substance
- 99443605
- ChemSpider
- 17218358
- ChEMBL
- CHEMBL394484
- ZINC
- ZINC000016052256
- PDBe Ligand
- 521
- PDB Entries
- 2nta
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 0.0309 mg/mL ALOGPS logP 2.8 ALOGPS logP 1.83 Chemaxon logS -4 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 2 Chemaxon Refractivity 76.25 m3·mol-1 Chemaxon Polarizability 30.36 Å3 Chemaxon Number of Rings 3 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 + 0.9002 Caco-2 permeable - 0.6127 P-glycoprotein substrate Non-substrate 0.6848 P-glycoprotein inhibitor I Non-inhibitor 0.9036 P-glycoprotein inhibitor II Non-inhibitor 0.9953 Renal organic cation transporter Non-inhibitor 0.9121 CYP450 2C9 substrate Non-substrate 0.6639 CYP450 2D6 substrate Non-substrate 0.8337 CYP450 3A4 substrate Non-substrate 0.5416 CYP450 1A2 substrate Non-inhibitor 0.7171 CYP450 2C9 inhibitor Non-inhibitor 0.5108 CYP450 2D6 inhibitor Non-inhibitor 0.8474 CYP450 2C19 inhibitor Inhibitor 0.5114 CYP450 3A4 inhibitor Non-inhibitor 0.7482 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6109 Ames test Non AMES toxic 0.6422 Carcinogenicity Non-carcinogens 0.6784 Biodegradation Not ready biodegradable 0.843 Rat acute toxicity 2.4399 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9663 hERG inhibition (predictor II) Non-inhibitor 0.8801
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00xr-1191000000-14cfc4318647d512d0d4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-57cc03424ded277235ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-8d078aab5c941f462cb7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-7fd6c5bdaae6cc5b87ef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0119000000-7d07719e6c9d8f0af8c0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-4090000000-9ce7a29f6575d367d1dd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02g9-1291000000-137564dab1d5f68a19f9 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]- 161.48247 predictedDeepCCS 1.0 (2019) [M+H]+ 163.84053 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.93367 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 21:19 / Updated at June 12, 2020 16:52