Dithiopyr
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Dithiopyr
- DrugBank Accession Number
- DB15230
- Background
Dithiopyr is under investigation in clinical trial NCT01236781 (Comparison of Full-Field Digital Mammography With Digital Breast Tomography for Screening Call-Back Rates).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 401.415
Monoisotopic: 401.054261166 - Chemical Formula
- C15H16F5NO2S2
- Synonyms
- DIMENSION
Pharmacology
- Indication
Not Available
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- 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2TXF17HAV1
- CAS number
- 97886-45-8
- 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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C18826
- ChemSpider
- 82855
- ChEBI
- 81987
- ChEMBL
- CHEMBL1902931
- ZINC
- ZINC000002564885
- Wikipedia
- Dithiopyr
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.00839 mg/mL ALOGPS logP 3.74 ALOGPS logP 5.77 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 47.03 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 89.67 m3·mol-1 Chemaxon Polarizability 34.65 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0007900000-79921cce2cc758d957a7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-c18108615f08cabc93ae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0009100000-907c6a9a962e78ae903f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-1009000000-edf436e8800e7033a002 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053s-0097000000-5b3bcda6a40e1cd14a14 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053s-1029000000-b388e2193c8d3567ba3f 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.0766496 predictedDarkChem Lite v0.1.0 [M-H]- 186.09253 predictedDeepCCS 1.0 (2019) [M+H]+ 183.6362429 predictedDarkChem Lite v0.1.0 [M+H]+ 188.5247 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.5194097 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.89162 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 15:02 / Updated at June 12, 2020 16:53