NAV

5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

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
3D
Similar Structures
Weight
Average: 328.794
Monoisotopic: 327.974311251
Chemical Formula
C12H9ClN2O3S2
Synonyms
Not Available
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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 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
PubChem Compound
16058639
PubChem Substance
99443605
ChemSpider
17218358
ChEMBL
CHEMBL394484
ZINC
ZINC000016052256
PDBe Ligand
521
PDB Entries
2nta

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 Solubility0.0309 mg/mLALOGPS
logP2.8ALOGPS
logP1.83Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)3.78Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity76.25 m3·mol-1Chemaxon
Polarizability30.36 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9002
Caco-2 permeable-0.6127
P-glycoprotein substrateNon-substrate0.6848
P-glycoprotein inhibitor INon-inhibitor0.9036
P-glycoprotein inhibitor IINon-inhibitor0.9953
Renal organic cation transporterNon-inhibitor0.9121
CYP450 2C9 substrateNon-substrate0.6639
CYP450 2D6 substrateNon-substrate0.8337
CYP450 3A4 substrateNon-substrate0.5416
CYP450 1A2 substrateNon-inhibitor0.7171
CYP450 2C9 inhibitorNon-inhibitor0.5108
CYP450 2D6 inhibitorNon-inhibitor0.8474
CYP450 2C19 inhibitorInhibitor0.5114
CYP450 3A4 inhibitorNon-inhibitor0.7482
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6109
Ames testNon AMES toxic0.6422
CarcinogenicityNon-carcinogens0.6784
BiodegradationNot ready biodegradable0.843
Rat acute toxicity2.4399 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9663
hERG inhibition (predictor II)Non-inhibitor0.8801
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-MSsplash10-00xr-1191000000-14cfc4318647d512d0d4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-57cc03424ded277235ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-8d078aab5c941f462cb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-7fd6c5bdaae6cc5b87ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0119000000-7d07719e6c9d8f0af8c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-4090000000-9ce7a29f6575d367d1dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02g9-1291000000-137564dab1d5f68a19f9
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]-161.48247
predicted
DeepCCS 1.0 (2019)
[M+H]+163.84053
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.93367
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tyrosine-protein phosphatase non-receptor type 1
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 21:19 / Updated at June 12, 2020 16:52