Isoxaflutole

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

Identification

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Name
Isoxaflutole
Accession Number
DB12938
Type
Small Molecule
Groups
Approved, Experimental, Investigational
Description

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

Structure
Thumb
Synonyms
  • Balance
  • Merlin
External IDs
264-EUP-99 / RPA-201772
Categories
UNII
0T9R0O0EYT
CAS number
141112-29-0
Weight
Average: 359.32
Monoisotopic: 359.043913182
Chemical Formula
C15H12F3NO4S
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]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
84098
PubChem Substance
347829082
ChemSpider
75869
ChEMBL
CHEMBL1887147

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRecurrent Herpes Labialis2
4CompletedTreatmentChronic Renal Failure (CRF)1
4CompletedTreatmentChronic Renal Failure (CRF) / Peritoneal Membrane Disorder1

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

Taxonomy

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
Aryl-phenylketone / Trifluoromethylbenzene / Benzenesulfonyl group / Benzoyl / 5-cyclopropylisoxazole / Cyclopropylisoxazole / Monocyclic benzene moiety / Benzenoid / Azole / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:26 / Updated on November 02, 2018 07:31