Dithiopyr

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Dithiopyr
Accession Number
DB15230
Type
Small Molecule
Groups
Investigational
Description

Dithiopyr is under investigation in clinical trial NCT01236781 (Comparison of Full-Field Digital Mammography With Digital Breast Tomography for Screening Call-Back Rates).

Structure
Thumb
Synonyms
  • DIMENSION
Categories
Not Available
UNII
2TXF17HAV1
CAS number
97886-45-8
Weight
Average: 401.415
Monoisotopic: 401.054261166
Chemical Formula
C15H16F5NO2S2
InChI Key
YUBJPYNSGLJZPQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
IUPAC Name
[2-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-6-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone
SMILES
CSC(=O)C1=C(N=C(C(C(=O)SC)=C1CC(C)C)C(F)(F)F)C(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
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

References

General References
Not Available
External Links
KEGG Compound
C18826
ChemSpider
82855
ChEBI
81987
ChEMBL
CHEMBL1902931
ZINC
ZINC000002564885
Wikipedia
Dithiopyr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3WithdrawnTreatmentUterine Leiomyomas1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00839 mg/mLALOGPS
logP3.74ALOGPS
logP5.77ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.03 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity89.67 m3·mol-1ChemAxon
Polarizability34.65 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Classification
Not classified

Drug created on May 20, 2019 09:02 / Updated on March 01, 2020 22:03

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