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

Identification

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Name
1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
Accession Number
DB08593
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 212.226
Monoisotopic: 212.025562822
Chemical Formula
C8H8N2O3S
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-1λ⁶,2,5-thiadiazolidine-1,1,3-trione
SMILES
O=C1CN(C2=CC=CC=C2)S(=O)(=O)N1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4369452
PubChem Substance
99445064
ChemSpider
3572009
BindingDB
50166434
ChEMBL
CHEMBL190801
HET
T2D
PDB Entries
2bge

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Sulfanilide / Organic sulfuric acid or derivatives / Thiadiazolidine / Azacycle / Organoheterocyclic compound / Carboxylic acid derivative / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
thiadiazolidine (CHEBI:45831)

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:33 / Updated on June 04, 2019 07:00