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

Identification

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Name
5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
Accession Number
DB08591
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: 318.348
Monoisotopic: 318.067427636
Chemical Formula
C15H14N2O4S
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-(2-methoxy-5-phenylphenyl)-1λ⁶,2,5-thiadiazolidine-1,1,3-trione
SMILES
COC1=CC=C(C=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

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
4369451
PubChem Substance
99445062
ChemSpider
3572008
BindingDB
50166435
ChEMBL
CHEMBL193233
HET
T1D
PDB Entries
2bgd

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 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

Taxonomy

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
Biphenyl / Alpha-amino acid or derivatives / Sulfanilide / Methoxyaniline / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / Organic sulfuric acid or derivatives
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
biphenyls, thiadiazolidine (CHEBI:45928)

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