| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| Targets |
Etravirine D4 targets HIV-1 reverse transcriptase, the viral enzyme responsible for converting viral RNA into DNA during the HIV replication cycle. As a non-nucleoside reverse transcriptase inhibitor (NNRTI), it binds to an allosteric site on the reverse transcriptase enzyme, causing a conformational change that inhibits the polymerase activity of the enzyme. This prevents viral DNA synthesis and blocks HIV replication.
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| ln Vitro |
In vitro, etravirine D4 serves as an analytical standard rather than being directly tested for antiviral activity. The unlabeled compound etravirine is a potent NNRTI with activity against wild-type HIV-1 and many NNRTI-resistant strains. It shows IC₅₀ values in the nanomolar range against HIV-1 in cell-based assays. The deuterated form maintains identical chemical properties to the parent compound for analytical purposes.
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| ln Vivo |
In vivo, etravirine D4 is not administered as a therapeutic agent but is used as an internal standard in pharmacokinetic studies to track the distribution and elimination of etravirine in the body. The unlabeled etravirine is an approved HIV drug with established in vivo efficacy in reducing viral load and increasing CD4 cell counts in HIV-infected patients.
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| Enzyme Assay |
For non-cell enzyme/receptor binding assays, etravirine D4 is used as an internal standard in analytical method development. It is analyzed alongside the unlabeled compound using LC-MS/MS to quantify etravirine concentrations. The compound is characterized by detailed analytical data including NMR, HPLC, and GC to ensure compliance with regulatory guidelines for method validation and quality control applications.
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| Cell Assay |
For in vitro cell-based assays, etravirine D4 is not typically used for antiviral activity testing. Instead, it serves as an analytical standard in cell culture studies where etravirine concentrations need to be quantified. The deuterated compound is added to cell culture samples as an internal standard before extraction and LC-MS/MS analysis to accurately determine the concentration of unlabeled etravirine in the samples.
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| Animal Protocol |
For in vivo animal experiments, etravirine D4 is used as an internal standard in pharmacokinetic studies. Animals are administered unlabeled etravirine, and blood or tissue samples are collected. Etravirine D4 is added to the samples as an internal standard before sample preparation and LC-MS/MS analysis. This allows accurate quantification of etravirine concentrations in biological matrices, enabling the determination of pharmacokinetic parameters.
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| ADME/Pharmacokinetics |
Etravirine D4 has a molecular weight of 439.3 g/mol and molecular formula C₂₀H₁₅BrN₆O (with deuterium substitution). The compound is supplied with high purity (≥98%) and detailed characterization data compliant with regulatory guidelines. It is stable under recommended storage conditions and is used for analytical method development, method validation, and quality control applications for etravirine production.
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| Toxicity/Toxicokinetics |
Etravirine D4 is a deuterated compound used for research and analytical applications only. It is not intended for human therapeutic use. The toxicity profile is similar to that of unlabeled etravirine when used in research settings. Standard safety precautions for handling research chemicals should be followed. The compound is not approved as a therapeutic agent in its labeled form.
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| Additional Infomation |
Etravirine D4 is a stable isotope-labeled internal standard used in the pharmaceutical industry for the analytical method development and quality control of etravirine, an FDA-approved NNRTI for HIV treatment. The compound can be used for Abbreviated New Drug Application (ANDA) submissions and during commercial production of etravirine. It is not a therapeutic agent itself but a crucial tool for accurate drug quantification.
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| Molecular Formula |
C20H11D4BRN6O
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|---|---|
| Molecular Weight |
439.3013
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| Exact Mass |
438.074
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| CAS # |
1142095-93-9
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| Related CAS # |
Etravirine;269055-15-4
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| PubChem CID |
25264254
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| Appearance |
White to off-white solid powder
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| LogP |
5.371
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
28
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| Complexity |
609
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])NC2=NC(=C(C(=N2)OC3=C(C=C(C=C3C)C#N)C)Br)N)[2H]
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| InChi Key |
PYGWGZALEOIKDF-LNFUJOGGSA-N
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| InChi Code |
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/i3D,4D,5D,6D
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| Chemical Name |
4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2,3,5,6-tetradeuteriobenzonitrile
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~250 mg/mL (~569.09 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.73 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2763 mL | 11.3817 mL | 22.7635 mL | |
| 5 mM | 0.4553 mL | 2.2763 mL | 4.5527 mL | |
| 10 mM | 0.2276 mL | 1.1382 mL | 2.2763 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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