1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE

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
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHumans
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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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
PubChem Compound
4369452
PubChem Substance
99445064
ChemSpider
3572009
BindingDB
50166434
ChEMBL
CHEMBL190801
ZINC
ZINC000006475522
PDBe Ligand
T2D
PDB Entries
2bge

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility6.34 mg/mLALOGPS
logP0.16ALOGPS
logP-0.2Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.78Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity49.42 m3·mol-1Chemaxon
Polarizability19.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9524
Caco-2 permeable-0.6171
P-glycoprotein substrateNon-substrate0.6974
P-glycoprotein inhibitor INon-inhibitor0.9112
P-glycoprotein inhibitor IINon-inhibitor0.9931
Renal organic cation transporterNon-inhibitor0.9211
CYP450 2C9 substrateNon-substrate0.6719
CYP450 2D6 substrateNon-substrate0.8406
CYP450 3A4 substrateNon-substrate0.6037
CYP450 1A2 substrateNon-inhibitor0.835
CYP450 2C9 inhibitorNon-inhibitor0.6985
CYP450 2D6 inhibitorNon-inhibitor0.8936
CYP450 2C19 inhibitorNon-inhibitor0.7425
CYP450 3A4 inhibitorNon-inhibitor0.8927
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7734
Ames testNon AMES toxic0.6645
CarcinogenicityNon-carcinogens0.7425
BiodegradationNot ready biodegradable0.6423
Rat acute toxicity2.4414 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9674
hERG inhibition (predictor II)Non-inhibitor0.9056
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pb9-1900000000-ea34375e4a701e7c9b86
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-17ea27166b474b4d65ee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-d7f5e663862177f9d69e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-8e4d8fabb74abd3a076c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1090000000-39bd0454b4dd07ee147d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-7900000000-6b14302f700becce0690
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-c4237208541e1f2d3ab6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.053
predicted
DeepCCS 1.0 (2019)
[M+H]+139.50113
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.97089
predicted
DeepCCS 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
  1. 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