NAV

5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

Identification

Generic Name
5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
DrugBank Accession Number
DB08591
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 318.348
Monoisotopic: 318.067427636
Chemical Formula
C15H14N2O4S
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Sulfanilides / Alpha amino acids and derivatives / Methoxyanilines / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Thiadiazolidines / Organic sulfuric acids and derivatives / Azacyclic compounds
show 5 more
Substituents
Alkyl aryl ether / Alpha-amino acid or derivatives / Anisole / Aromatic heteromonocyclic compound / Azacycle / Biphenyl / Carbonyl group / Carboxylic acid derivative / Ether / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
biphenyls, thiadiazolidine (CHEBI:45928)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IGXKSKWHHHYBFM-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)
IUPAC Name
5-{4-methoxy-[1,1'-biphenyl]-3-yl}-1lambda6,2,5-thiadiazolidine-1,1,3-trione
SMILES
COC1=CC=C(C=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
4369451
PubChem Substance
99445062
ChemSpider
3572008
BindingDB
50166435
ChEMBL
CHEMBL193233
ZINC
ZINC000006406655
PDBe Ligand
T1D
PDB Entries
2bgd

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 Solubility0.0813 mg/mLALOGPS
logP2.03ALOGPS
logP1.29Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.78Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area75.71 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity81.02 m3·mol-1Chemaxon
Polarizability31.55 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+0.7452
Caco-2 permeable-0.6208
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.7238
P-glycoprotein inhibitor IINon-inhibitor0.9654
Renal organic cation transporterNon-inhibitor0.8796
CYP450 2C9 substrateNon-substrate0.5694
CYP450 2D6 substrateNon-substrate0.8271
CYP450 3A4 substrateSubstrate0.5193
CYP450 1A2 substrateNon-inhibitor0.5934
CYP450 2C9 inhibitorInhibitor0.5857
CYP450 2D6 inhibitorNon-inhibitor0.8613
CYP450 2C19 inhibitorInhibitor0.5219
CYP450 3A4 inhibitorNon-inhibitor0.5979
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6538
Ames testNon AMES toxic0.6415
CarcinogenicityNon-carcinogens0.677
BiodegradationNot ready biodegradable0.6788
Rat acute toxicity2.4921 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.958
hERG inhibition (predictor II)Non-inhibitor0.6747
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

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 21:33 / Updated at June 12, 2020 16:52