NAV

Dithiopyr

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

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
3D
Similar Structures
Weight
Average: 401.415
Monoisotopic: 401.054261166
Chemical Formula
C15H16F5NO2S2
Synonyms
  • DIMENSION
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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
KEGG Compound
C18826
ChemSpider
82855
ChEBI
81987
ChEMBL
CHEMBL1902931
ZINC
ZINC000002564885
Wikipedia
Dithiopyr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3WithdrawnTreatmentUterine Fibroids (Leiomyomas)1

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/MSsplash10-0udi-0007900000-79921cce2cc758d957a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-c18108615f08cabc93ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0009100000-907c6a9a962e78ae903f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-1009000000-edf436e8800e7033a002
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053s-0097000000-5b3bcda6a40e1cd14a14
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053s-1029000000-b388e2193c8d3567ba3f
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-185.0766496
predicted
DarkChem Lite v0.1.0
[M-H]-186.09253
predicted
DeepCCS 1.0 (2019)
[M+H]+183.6362429
predicted
DarkChem Lite v0.1.0
[M+H]+188.5247
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.5194097
predicted
DarkChem Lite v0.1.0
[M+Na]+195.89162
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:02 / Updated at June 12, 2020 16:53