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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyDifetarsone
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- Difetarsone
- Accession Number
- DB13599
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for Difetarsone (DB13599)
- Synonyms
- Not Available
- Categories
- UNII
- G4G9J3Q65W
- CAS number
- 3639-19-8
- Weight
- Average: 460.149
Monoisotopic: 459.959676 - Chemical Formula
- C14H18As2N2O6
- InChI Key
- YQVALJGIKVYRNI-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24)
- IUPAC Name
- [4-({2-[(4-arsonophenyl)amino]ethyl}amino)phenyl]arsonic acid
- SMILES
- O[As](O)(=O)C1=CC=C(NCCNC2=CC=C(C=C2)[As](O)(O)=O)C=C1
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Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- 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
References
- General References
- Not Available
- External Links
- ChemSpider
- 61506
- ChEBI
- 135969
- ChEMBL
- CHEMBL1788396
- Wikipedia
- Difetarsone
- ATC Codes
- P01AR02 — Difetarsone
Clinical Trials
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 0.167 mg/mL ALOGPS logP 1.59 ALOGPS logP -0.24 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.16 ChemAxon pKa (Strongest Basic) 4.51 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 139.12 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 82.51 m3·mol-1 ChemAxon Polarizability 37.89 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five No 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
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Phenylalkylamines
- Alternative Parents
- Aniline and substituted anilines / Secondary alkylarylamines / Pentaorganoarsanes / Oxygen-containing organoarsenic compounds / Organic metalloid salts / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aniline or substituted anilines / Phenylalkylamine / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / Benzenoid / Pentaorganoarsane / Secondary amine / Oxygen-containing organoarsenic compound / Organic metalloid salt / Organic salt
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Drug created on June 23, 2017 14:45 / Updated on December 02, 2019 10:02