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Florantyrone

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Overview

Structure
DrugBank ID
DB08975
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Florantyrone
DrugBank Accession Number
DB08975
Background

Florantyrone is used in the treatment of biliary dyskinesia

Type
Small Molecule
Groups
Withdrawn
Structure
3D
Similar Structures
Weight
Average: 302.329
Monoisotopic: 302.094294311
Chemical Formula
C20H14O3
Synonyms
  • Florantyrone
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aromatic homopolycyclic compound / Aryl alkyl ketone / Aryl ketone / Butyrophenone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Gamma-keto acid / Hydrocarbon derivative / Keto acid
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UZ5LMI200P
CAS number
519-95-9
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

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
PubChem Compound
10617
PubChem Substance
347827815
ChemSpider
10172
ChEBI
135279
ChEMBL
CHEMBL2106357
ZINC
ZINC000002036732
Wikipedia
Florantyrone

Clinical Trials

Clinical Trials
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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-MSsplash10-004i-2290000000-59fac134ba03645730aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0094000000-4ca1a3643e9da06b873c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-067i-0090000000-a7598d3b6eea15a88d6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-0c61f524215f2e18c95e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0090000000-5803c5a99a840fd5e8b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0090000000-64d351703b66fc0a8583
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-68b5647c45b7e7f8f948
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.9452699
predicted
DarkChem Lite v0.1.0
[M-H]-173.87425
predicted
DeepCCS 1.0 (2019)
[M+H]+187.9785699
predicted
DarkChem Lite v0.1.0
[M+H]+176.23225
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.6088699
predicted
DarkChem Lite v0.1.0
[M+Na]+182.79878
predicted
DeepCCS 1.0 (2019)

Drug created at June 09, 2014 20:31 / Updated at February 21, 2021 18:52