Fentonium

Identification

Name
Fentonium
Accession Number
DB08978
Type
Small Molecule
Groups
Withdrawn
Description

Fentonium is an atropine derivative.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Fentonium bromideXS152O7VCZ5868-06-4MPLNGQBULSHWQW-QRAMOEPWSA-M
Categories
UNII
26BF4S8FO5
CAS number
34786-74-8
Weight
Average: 484.615
Monoisotopic: 484.248234999
Chemical Formula
C31H34NO4
InChI Key
CSYZZFNWCDOVIM-OCTNZTSRSA-N
InChI
InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32?/m1/s1
IUPAC Name
(1R,3R,5S)-8-(2-{[1,1'-biphenyl]-4-yl}-2-oxoethyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
SMILES
[H][C@](CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N+]2(C)CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=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
Not Available
Food Interactions
Not Available

References

Synthesis Reference

U.S. Patent 3,356,682.

General References
Not Available
External Links
KEGG Drug
D07951
PubChem Compound
10347880
PubChem Substance
310264939
ChemSpider
32701605
ChEBI
135781
ChEMBL
CHEMBL3989849
Wikipedia
Fentonium
ATC Codes
A03BB04 — Fentonium

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
Solid
Experimental Properties
PropertyValueSource
melting point (°C)193-194U.S. Patent 3,356,682.
Predicted Properties
PropertyValueSource
Water Solubility5.82e-05 mg/mLALOGPS
logP2.83ALOGPS
logP0.29ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity151.77 m3·mol-1ChemAxon
Polarizability54.51 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Biphenyls and derivatives / Tropane alkaloids / Aryl alkyl ketones / Benzoyl derivatives / Beta hydroxy acids and derivatives / Piperidines / N-alkylpyrrolidines / Tetraalkylammonium salts / Alpha-amino ketones / Carboxylic acid esters
show 9 more
Substituents
Alkyl-phenylketone / Biphenyl / Tropane alkaloid / Benzoyl / Aryl alkyl ketone / Beta-hydroxy acid / Monocyclic benzene moiety / Hydroxy acid / Piperidine / N-alkylpyrrolidine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 09, 2014 17:14 / Updated on November 02, 2018 08:56