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| Targets |
Voriconazole-d3 is the deuterated form of voriconazole, which itself is a potent inhibitor of fungal cytochrome P450-dependent 14-α-lanosterol demethylase. This enzyme is critical for the biosynthesis of ergosterol, an essential component of the fungal cell membrane. By inhibiting this enzyme, voriconazole disrupts cell membrane integrity, leading to fungal cell death. The deuterated version retains the same target specificity and is used to study the pharmacokinetics and metabolism of voriconazole.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
The in vitro activity of Voriconazole-d3 is presumed to mirror that of its non-deuterated parent compound, Voriconazole, which is a broad-spectrum triazole antifungal agent. Voriconazole exerts its antifungal activity by inhibiting 14-α-lanosterol demethylation, a key step in fungal ergosterol biosynthesis. The deuterated form is used in in vitro assays primarily as an internal standard to accurately measure the concentration of voriconazole in cell-based experiments. |
| ln Vivo |
The in vivo activity of Voriconazole-d3 corresponds to the pharmacological effects of Voriconazole, which is widely used to treat serious fungal infections, including invasive aspergillosis and candidiasis. As an internal standard, Voriconazole-d3 allows for the accurate quantification of the parent drug in pharmacokinetic studies, facilitating the understanding of its absorption, distribution, metabolism, and excretion (ADME) in animal models.
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| Enzyme Assay |
The primary use of Voriconazole-d3 is as an internal standard in analytical chemistry. In a typical LC-MS/MS protocol, a known amount of Voriconazole-d3 is added to the biological sample (e.g., plasma, serum, or tissue homogenate). Following protein precipitation or solid-phase extraction, the sample is analyzed by LC-MS/MS. The deuterated internal standard co-elutes with the non-labeled voriconazole but is detected at a distinct mass-to-charge ratio, correcting for variability in the analytical process.
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| Cell Assay |
In cellular assays, Voriconazole-d3 is used to quantify the intracellular concentration of voriconazole. Cells are treated with voriconazole, and the internal standard is added to the cell lysates before LC-MS/MS analysis. This allows researchers to accurately measure drug uptake and accumulation in various cell lines, providing critical data for understanding the compound's cellular pharmacokinetics.
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| Animal Protocol |
In animal studies, Voriconazole-d3 is utilized as an internal standard for the quantification of voriconazole in pharmacokinetic studies. Following administration to animal models (typically rodents), blood, tissue, or urine samples are collected at various time points. The deuterated internal standard is added to these samples before LC-MS/MS analysis, allowing for the precise determination of pharmacokinetic parameters such as half-life, clearance, and bioavailability.
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| ADME/Pharmacokinetics |
Voriconazole-d3 is a chemically stable compound with a molecular weight of 352.33. It is soluble in DMSO and other organic solvents. The compound is typically stored at -20°C in powder form for up to 3 years and as a solution at -20°C for up to 6 months. Its deuterium labeling provides a distinct mass shift for analytical detection, making it an ideal internal standard for LC-MS/MS assays.
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| Toxicity/Toxicokinetics |
Voriconazole-d3 is intended for research use only and is not for therapeutic or diagnostic use in humans. Standard laboratory safety practices should be followed when handling this compound. As a stable isotope, it is non-radioactive and poses minimal radiological risk. Its toxicological profile is expected to be similar to that of Voriconazole, which is generally well-tolerated but may have hepatotoxic and visual disturbances side effects.
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| References |
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| Additional Infomation |
Voriconazole-d3 is a high-purity (typically >98%) stable isotope-labeled compound used exclusively as an analytical internal standard. It is known by the synonyms UK-109496-d3. This compound is an essential tool in drug development and clinical research for the accurate quantification of voriconazole in complex biological matrices, ensuring high precision in pharmacokinetic and bioanalytical studies.
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| Molecular Formula |
C16H11D3F3N5O
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| Molecular Weight |
352.33
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| Exact Mass |
352.133
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| CAS # |
1217661-14-7
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| Related CAS # |
Voriconazole;137234-62-9
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| PubChem CID |
46783259
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
508.6±60.0 °C at 760 mmHg
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| Melting Point |
115-120°C
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| Flash Point |
261.4±32.9 °C
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| Vapour Pressure |
0.0±1.4 mmHg at 25°C
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| Index of Refraction |
1.617
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| LogP |
0.93
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
25
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| Complexity |
448
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| Defined Atom Stereocenter Count |
2
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| SMILES |
[2H]C([2H])([2H])[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
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| InChi Key |
BCEHBSKCWLPMDN-QLWAGJNOSA-N
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| InChi Code |
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1/i1D3
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| Chemical Name |
(2R,3S)-4,4,4-trideuterio-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
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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 |
| 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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8382 mL | 14.1912 mL | 28.3825 mL | |
| 5 mM | 0.5676 mL | 2.8382 mL | 5.6765 mL | |
| 10 mM | 0.2838 mL | 1.4191 mL | 2.8382 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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