Butafenacil

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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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
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
ChemSpider
10001509
ChEBI
143863
ChEMBL
CHEMBL1867342
ZINC
ZINC000002563961

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000435 mg/mLALOGPS
logP4.14ALOGPS
logP4.01Chemaxon
logS-6ALOGPS
pKa (Strongest Basic)-0.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area93.22 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity108.11 m3·mol-1Chemaxon
Polarizability42.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0041-3009800000-37fbace9c866b8ef65ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-4009000000-0529a3fc2ce63e64d128
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-4009000000-f2dcc142543dbb6bb385
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9001000000-5fd42d8724c2a038179b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7d-9127000000-c8a4850332fbd0796fa0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uea-2009000000-e583717f6e7f96b0031e
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]-207.453355
predicted
DarkChem Lite v0.1.0
[M-H]-199.81642
predicted
DeepCCS 1.0 (2019)
[M+H]+206.8822846
predicted
DarkChem Lite v0.1.0
[M+H]+202.21199
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.5989741
predicted
DarkChem Lite v0.1.0
[M+Na]+208.12451
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:05 / Updated at June 12, 2020 16:53