NAV

Temefos

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

Identification

Generic Name
Temefos
DrugBank Accession Number
DB12231
Background

Diphos has been used in trials studying the treatment of Plasmodium Falciparum Malaria.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 466.46
Monoisotopic: 465.989725882
Chemical Formula
C16H20O6P2S3
Synonyms
  • Diphos
  • Temefos
External IDs
  • AC-52160
  • EI-52160
  • ENT-27165
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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.
DrugInteraction
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interactions in your software
AcrivastineThe risk or severity of QTc prolongation can be increased when Acrivastine is combined with Temefos.
AdenosineThe risk or severity of QTc prolongation can be increased when Temefos is combined with Adenosine.
AjmalineThe risk or severity of QTc prolongation can be increased when Ajmaline is combined with Temefos.
AlbuterolThe risk or severity of QTc prolongation can be increased when Salbutamol is combined with Temefos.
AlfuzosinThe risk or severity of QTc prolongation can be increased when Alfuzosin is combined with Temefos.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic thiophosphoric acids and derivatives
Sub Class
Thiophosphoric acid esters
Direct Parent
Phenyl thiophosphates
Alternative Parents
Diarylthioethers / Thiophosphate triesters / Thiophenol ethers / Phenoxy compounds / Sulfenyl compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Aryl thioether / Benzenoid / Diarylthioether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound / Organosulfur compound / Phenoxy compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organic thiophosphate, organothiophosphate insecticide (CHEBI:38954) / Organophosphorus insecticides (C18809)
Affected organisms
Not Available

Chemical Identifiers

UNII
ONP3ME32DL
CAS number
3383-96-8
InChI Key
WWJZWCUNLNYYAU-UHFFFAOYSA-N
InChI
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
IUPAC Name
O-4-[(4-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}phenyl)sulfanyl]phenyl O,O-dimethyl phosphorothioate
SMILES
COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1

References

General References
Not Available
KEGG Compound
C18809
PubChem Compound
5392
PubChem Substance
347828510
ChemSpider
5199
ChEBI
38954
ChEMBL
CHEMBL1355821
ZINC
ZINC000002027006
Wikipedia
Temefos

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentPlasmodium Falciparum Malaria (Drug Resistant)1
1CompletedTreatmentPlasmodium Falciparum, Malaria1

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 Solubility0.000145 mg/mLALOGPS
logP5.47ALOGPS
logP5.54Chemaxon
logS-6.5ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area55.38 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity118.36 m3·mol-1Chemaxon
Polarizability43.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00dl-3954100000-7f419ca88639b07ab15f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0100900000-2afb9a2aeaeb59866352
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-d310c44641aa9a8c9659
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-77b3d1310e2ed86ebb0d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-ab423f235bcab0364cc9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1910000000-521a2af9d5a7fc6d669a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0921000000-ee420a950c0041c80460
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]-226.9668435
predicted
DarkChem Lite v0.1.0
[M-H]-227.4501435
predicted
DarkChem Lite v0.1.0
[M-H]-187.35344
predicted
DeepCCS 1.0 (2019)
[M+H]+189.71144
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.58696
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:41 / Updated at February 21, 2021 18:53