Chlorfenson
Identification
- Generic Name
- Chlorfenson
- DrugBank Accession Number
- DB05377
- Background
Chlorfenson is developed by Moberg Derma for the treatment of onychomycosis (nail fungus) as the primary indication.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 303.161
Monoisotopic: 301.957120226 - Chemical Formula
- C12H8Cl2O3S
- Synonyms
- 4-Chlorophenyl 4-chlorobenzenesulfonate
- Ester sulfonate
- External IDs
- K-101
- K101
Pharmacology
- Indication
Investigated for use/treatment in fungal infections.
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
Chlorfenson is a topical solution applied once-daily on affected nails during treatment periods of 3-6 months. In pilot studies, Chlorfenson has shown promising results and provides important benefits compared to existing treatment alternatives. There is a significant need for more efficacious topical treatments. For more severe cases of the disease where more than 50% of the nail is affected, the only available options are oral anti-fungals which are associated with a certain risk for severe side effects.
- 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 benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonic acids and derivatives
- Direct Parent
- Benzenesulfonate esters
- Alternative Parents
- Benzenesulfonyl compounds / Arylsulfonic acids and derivatives / Phenoxy compounds / Chlorobenzenes / Organosulfonic acid esters / Aryl chlorides / Sulfonyls / Organooxygen compounds / Organochlorides / Organic oxides show 1 more
- Substituents
- Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Arylsulfonic acid or derivatives / Benzenesulfonate ester / Benzenesulfonyl group / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Organic oxide show 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- arenesulfonic acid (CHEBI:82155) / Acaricides (C19024)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LW65NJ3YWV
- CAS number
- 80-33-1
- InChI Key
- RZXLPPRPEOUENN-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
- IUPAC Name
- 4-chlorophenyl 4-chlorobenzene-1-sulfonate
- SMILES
- ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C19024
- PubChem Compound
- 6635
- PubChem Substance
- 175426986
- ChemSpider
- 6383
- ChEBI
- 82155
- ChEMBL
- CHEMBL499017
- ZINC
- ZINC000001687057
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0079 mg/mL ALOGPS logP 3.5 ALOGPS logP 4.4 Chemaxon logS -4.6 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.37 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 70.55 m3·mol-1 Chemaxon Polarizability 28.27 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
Property Value Probability Human Intestinal Absorption + 0.9972 Blood Brain Barrier + 0.9299 Caco-2 permeable - 0.5725 P-glycoprotein substrate Non-substrate 0.8546 P-glycoprotein inhibitor I Non-inhibitor 0.5869 P-glycoprotein inhibitor II Non-inhibitor 0.9479 Renal organic cation transporter Non-inhibitor 0.8245 CYP450 2C9 substrate Non-substrate 0.7722 CYP450 2D6 substrate Non-substrate 0.7774 CYP450 3A4 substrate Non-substrate 0.5496 CYP450 1A2 substrate Inhibitor 0.7088 CYP450 2C9 inhibitor Inhibitor 0.5368 CYP450 2D6 inhibitor Non-inhibitor 0.9031 CYP450 2C19 inhibitor Inhibitor 0.6912 CYP450 3A4 inhibitor Non-inhibitor 0.8338 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5794 Ames test Non AMES toxic 0.7203 Carcinogenicity Carcinogens 0.7705 Biodegradation Not ready biodegradable 0.5426 Rat acute toxicity 2.2681 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7591 hERG inhibition (predictor II) Non-inhibitor 0.8301
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0109000000-ffeda6d7b9cbbf9ea338 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-8f6fb02831fbf334647e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0209000000-e00578f8aea2c9aedd99 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9700000000-795113fccdc9ec72f9e7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0039000000-b093cab87cc932542ad9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gza-9220000000-d754a7fae8fb6ed28dfe 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]- 157.8788238 predictedDarkChem Lite v0.1.0 [M-H]- 165.72707 predictedDeepCCS 1.0 (2019) [M+H]+ 158.9031238 predictedDarkChem Lite v0.1.0 [M+H]+ 168.08505 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.1782238 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.1782 predictedDeepCCS 1.0 (2019)
Drug created at November 18, 2007 18:24 / Updated at June 12, 2020 16:52