Identification

Generic Name
Fentonium
DrugBank Accession Number
DB08978
Background

Fentonium is an atropine derivative.

Type
Small Molecule
Groups
Withdrawn
Structure
Thumb
Weight
Average: 484.615
Monoisotopic: 484.248234999
Chemical Formula
C31H34NO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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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
Adverseeffects
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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

Products

Products2
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Product Ingredients
IngredientUNIICASInChI Key
Fentonium bromideXS152O7VCZ5868-06-4MPLNGQBULSHWQW-QRAMOEPWSA-M

Categories

ATC Codes
A03BB04 — Fentonium
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Alkyl-phenylketone / Alpha-aminoketone / Amine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Azacycle / Benzenoid / Benzoyl / Beta-hydroxy acid
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
26BF4S8FO5
CAS number
34786-74-8
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

References

Synthesis Reference

U.S. Patent 3,356,682.

General References
Not Available
KEGG Drug
D07951
PubChem Compound
10347880
PubChem Substance
310264939
ChemSpider
32701605
ChEBI
135781
ChEMBL
CHEMBL3989849
ZINC
ZINC000100368269
Wikipedia
Fentonium

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Drug created at June 09, 2014 23:14 / Updated at June 12, 2020 16:52