Butafenacil
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Butafenacil
- DrugBank Accession Number
- DB15261
- Background
Butafenacil is under investigation in clinical trial NCT03760328 (Effect of Upper Airway Stimulation in Patients With Obstructive Sleep Apnea).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 474.815
Monoisotopic: 474.08054864 - Chemical Formula
- C20H18ClF3N2O6
- Synonyms
- INSPIRE
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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7Z141CCP2R
- CAS number
- 134605-64-4
- InChI Key
- JEDYYFXHPAIBGR-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
- IUPAC Name
- prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate
- SMILES
- CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC=C(Cl)C(=C1)C(=O)OC(C)(C)C(=O)OCC=C
References
- General References
- Not Available
- External Links
- ChemSpider
- 10001509
- ChEBI
- 143863
- ChEMBL
- CHEMBL1867342
- ZINC
- ZINC000002563961
Clinical Trials
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 0.000435 mg/mL ALOGPS logP 4.14 ALOGPS logP 4.01 Chemaxon logS -6 ALOGPS pKa (Strongest Basic) -0.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 93.22 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 108.11 m3·mol-1 Chemaxon Polarizability 42.11 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 splash10-0041-3009800000-37fbace9c866b8ef65ab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000b-4009000000-0529a3fc2ce63e64d128 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-4009000000-f2dcc142543dbb6bb385 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9001000000-5fd42d8724c2a038179b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7d-9127000000-c8a4850332fbd0796fa0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uea-2009000000-e583717f6e7f96b0031e 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]- 207.453355 predictedDarkChem Lite v0.1.0 [M-H]- 199.81642 predictedDeepCCS 1.0 (2019) [M+H]+ 206.8822846 predictedDarkChem Lite v0.1.0 [M+H]+ 202.21199 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.5989741 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.12451 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 15:05 / Updated at June 12, 2020 16:53