Isoxaflutole

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

Identification

Generic Name
Isoxaflutole
DrugBank Accession Number
DB12938
Background

Balance has been investigated for the treatment of Chronic Renal Failure and Peritoneal Membrane Disorder.

Type
Small Molecule
Groups
Approved, Experimental, Investigational
Structure
Thumb
Weight
Average: 359.32
Monoisotopic: 359.043913182
Chemical Formula
C15H12F3NO4S
Synonyms
  • Balance
  • Merlin
External IDs
  • 264-EUP-99
  • RPA-201772

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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Improve decision support & research outcomes with our structured adverse effects data.
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Trifluoromethylbenzenes / Benzenesulfonyl compounds / Benzoyl derivatives / 5-cyclopropylisoxazoles / Sulfones / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 4 more
Substituents
5-cyclopropylisoxazole / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl-phenylketone / Azacycle / Azole / Benzenesulfonyl group / Benzenoid / Benzoyl
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0T9R0O0EYT
CAS number
141112-29-0
InChI Key
OYIKARCXOQLFHF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
IUPAC Name
5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole
SMILES
[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]

References

General References
Not Available
PubChem Compound
84098
PubChem Substance
347829082
ChemSpider
75869
RxNav
1371313
ChEBI
141213
ChEMBL
CHEMBL1887147
ZINC
ZINC000002384341

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRecurrent Herpes Labialis2

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 Solubility0.0472 mg/mLALOGPS
logP2.75ALOGPS
logP2.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.24 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.4 m3·mol-1ChemAxon
Polarizability30.32 Å3ChemAxon
Number of Rings3ChemAxon
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
GC-MS Spectrum - GC-EI-QGC-MSsplash10-0h00-4890000000-16de1b16d662eeb3671d
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
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-056r-9006000000-3160f253be09f3b06015
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-9000000000-77f6b9470673a62f9b03
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-9000000000-b0b350c966384dd253ad
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-01t9-9000000000-838bde6d65ef6fda1c34
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-03di-9000000000-085d5f6b7b66d4f7baa8
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-03di-9000000000-b652074dbf5786951aa4
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-03di-9000000000-48756ff8f6599474e2af
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-03di-9000000000-239fd89f2b17e9b96259
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-03di-9000000000-6cf7fa6c8add9de48dbc
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-0091000000-2b4eb379d0ae70ec0514
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-0090000000-512447190c1396368865
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-0090000000-5ea6d1d4d0f82315c191
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-0790000000-79103ab1eea6c3f63cd2
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03xr-0920000000-5c10e46549621e7ebdd4
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-1900000000-d3367387df56d90d6f4f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0fc3-4900000000-9ea0aba2553e5854c385
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004l-9500000000-267509275d294e394380
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004i-9200000000-18a96a885de7ef83345a

Drug created on October 21, 2016 01:26 / Updated on June 12, 2020 16:53