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
Structure for Isoxaflutole (DB12938)
- Weight
- Average: 359.32
Monoisotopic: 359.043913182 - Chemical Formula
- C15H12F3NO4S
- Synonyms
- Balance
- Merlin
- External IDs
- 264-EUP-99
- RPA-201772
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- 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
- External Links
- PubChem Compound
- 84098
- PubChem Substance
- 347829082
- ChemSpider
- 75869
- 1371313
- ChEBI
- 141213
- ChEMBL
- CHEMBL1887147
- ZINC
- ZINC000002384341
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Recurrent Herpes Labialis 2
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 0.0472 mg/mL ALOGPS logP 2.75 ALOGPS logP 2.14 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 16.1 Chemaxon pKa (Strongest Basic) -0.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 77.24 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 80.4 m3·mol-1 Chemaxon Polarizability 30.3 Å3 Chemaxon Number of Rings 3 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.5675353 predictedDarkChem Lite v0.1.0 [M-H]- 179.24748 predictedDeepCCS 1.0 (2019) [M+H]+ 177.3723353 predictedDarkChem Lite v0.1.0 [M+H]+ 181.07239 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.5245353 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.67819 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:26 / Updated at June 12, 2020 16:53