Difetarsone

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
Difetarsone
Accession Number
DB13599
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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

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

Clinical Trials
Not Available

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 Solubility0.167 mg/mLALOGPS
logP1.59ALOGPS
logP-0.24ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)4.51ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.12 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity82.51 m3·mol-1ChemAxon
Polarizability37.89 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

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