Florantyrone

Identification

Name
Florantyrone
Accession Number
DB08975
Type
Small Molecule
Groups
Withdrawn
Description

Florantyrone is used in the treatment of biliary dyskinesia

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
UZ5LMI200P
CAS number
519-95-9
Weight
Average: 302.329
Monoisotopic: 302.094294311
Chemical Formula
C20H14O3
InChI Key
QOBAOSCOLAGPKI-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)
IUPAC Name
4-(fluoranthen-8-yl)-4-oxobutanoic acid
SMILES
OC(=O)CCC(=O)C1=CC2=C(C=C1)C1=C3C2=CC=CC3=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

Florantyrone is manufactured from fluoranthene and succinic anhydride in the presence of aluminum chloride in a nitrobenzene solution. (US PATENT 2,560,425 (1951 To Miles Lab)).

General References
Not Available
External Links
PubChem Compound
10617
PubChem Substance
347827815
ChemSpider
10172
ChEBI
135279
ChEMBL
CHEMBL2106357
Wikipedia
Florantyrone

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)195 °CU.S. Patent 2,560,425.
Predicted Properties
PropertyValueSource
Water Solubility0.000729 mg/mLALOGPS
logP3.99ALOGPS
logP3.67ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.61ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.02 m3·mol-1ChemAxon
Polarizability33.12 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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 butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Butyrophenones
Direct Parent
Butyrophenones
Alternative Parents
Naphthalenes / Gamma-keto acids and derivatives / Aryl alkyl ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Butyrophenone / Naphthalene / Gamma-keto acid / Aryl alkyl ketone / Aryl ketone / Keto acid / Ketone / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Drug created on June 09, 2014 14:31 / Updated on November 02, 2018 06:56