NAV

Artemisone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Artemisone
DrugBank Accession Number
DB16097
Background

Artemisone is under investigation in clinical trial NCT00936767 (Artemisone for the Treatment of Uncomplicated Falciparum Malaria in Western Cambodia).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 401.52
Monoisotopic: 401.187208896
Chemical Formula
C19H31NO6S
Synonyms
  • Artemifone
  • Artemisone
External IDs
  • BAY 44-9585
  • BAY-449585
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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
796LMW5BUZ
CAS number
255730-18-8
InChI Key
FDMUNKXWYMSZIR-NQWKWHCYSA-N
InChI
InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
IUPAC Name
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1lambda6-thiomorpholine-1,1-dione
SMILES
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H]([C@@H]2C)N1CCS(=O)(=O)CC1)O4

References

General References
Not Available
ChemSpider
9706240
ChEMBL
CHEMBL516268
ZINC
ZINC000072267010

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3WithdrawnTreatmentUncomplicated Malaria caused by Plasmodium falciparum1

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 Solubility1.01 mg/mLALOGPS
logP1.82ALOGPS
logP2.21Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)2.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area74.3 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity97.24 m3·mol-1Chemaxon
Polarizability42.25 Å3Chemaxon
Number of Rings5Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-7bd96e642ef682c65bad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-fe0e2f4c045f9c44cc14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0141900000-d0f716ab2a32ab375503
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-9bcb32e73b6545451f3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v4i-0798500000-6118d0c57ecb51f08ec4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fxt-0679200000-e7f4504aab2903bcf711
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:05 / Updated at February 21, 2021 18:55