| Size | Price | Stock | Qty |
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| Targets |
Isavuconazole D4 targets the same enzyme as its unlabeled counterpart. Isavuconazole is a triazole antifungal that inhibits lanosterol 14α-demethylase, a cytochrome P450 enzyme essential for ergosterol biosynthesis in fungal cell membranes. By inhibiting this enzyme, it disrupts cell membrane integrity, leading to fungal cell death. The deuterium labeling provides a mass shift for analytical detection without altering the compound's pharmacological target or mechanism.
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| ln Vitro |
Isavuconazole has demonstrated potent in vitro activity against a broad spectrum of clinically important fungi, including Aspergillus spp., Fusarium spp., Scedosporium spp., Candida spp., the Zygomycetes, and Cryptococcus spp.. Isavuconazole D4 is used in vitro primarily as an analytical standard to ensure accurate quantification of the parent drug in complex biological samples, facilitating research into its metabolism and pharmacokinetics.
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| ln Vivo |
In vivo studies of Isavuconazole have demonstrated its broad-spectrum antifungal efficacy. As an oral and intravenous triazole, it is used for the treatment of invasive aspergillosis and mucormycosis. Isavuconazole D4 serves as a critical tool in in vivo pharmacokinetic studies. It can be co-administered with unlabeled drug to accurately track absorption, distribution, metabolism, and excretion (ADME) profiles using LC-MS/MS.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cell) assays for Isavuconazole D4 are typically performed as part of analytical method validation. The compound is dissolved in an appropriate solvent and spiked into biological matrices at known concentrations to serve as an internal standard. Calibration curves are generated by plotting the peak area ratio of Isavuconazole to Isavuconazole D4 against the concentration of Isavuconazole. It is not typically used in pharmacological enzyme assays.
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| Cell Assay |
For in vitro cell-based assays, Isavuconazole D4 can be used in studies investigating the compound's cellular effects, though its primary use is as an analytical internal standard. Fungal cells can be treated with the compound, and its antifungal effects can be measured. However, due to its role as an internal standard, it is more frequently used in the analytical quantification of the parent drug from cell culture supernatants.
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| Animal Protocol |
In vivo animal studies with Isavuconazole D4 are primarily pharmacokinetic. The compound is administered orally or intravenously to rodents, and blood samples are collected at predetermined time points. Plasma concentrations of both labeled and unlabeled Isavuconazole are analyzed by LC-MS/MS using the D4 compound as the internal standard. Pharmacodynamic effects, such as fungal burden reduction, can be evaluated in appropriate infection models.
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| ADME/Pharmacokinetics |
Isavuconazole D4 (CAS: 1346598-58-0) has a molecular weight of 441.49 g/mol and a molecular formula of C22H13D4F2N5OS. The compound features four deuterium atoms on the benzonitrile ring. It is supplied as a high-purity reference standard for research and analytical applications. Storage is typically at 2-8°C. The D4 label provides a +4 Da mass shift for clear MS resolution from the parent compound.
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| Toxicity/Toxicokinetics |
Isavuconazole D4 is used in very small quantities as an analytical internal standard and does not pose significant toxicity risks under normal handling. As a deuterium-labeled analog of an approved antifungal, it is expected to have a similar pharmacological profile, but toxicology studies are not typically performed on the labeled compound. Isavuconazole is generally well-tolerated, with common side effects including liver enzyme elevations and gastrointestinal disturbances.
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| References | |
| Additional Infomation |
Isavuconazole D4 is a stable isotope-labeled internal standard for the broad-spectrum triazole antifungal Isavuconazole (BAL-4815). It is also known as [2H4]-Isavuconazole. The compound is a critical reagent for pharmaceutical research, enabling accurate quantification in biological samples for pharmacokinetic, metabolic, and bioanalytical studies. Isavuconazole has completed Phase III clinical trials. The labeled compound is not intended for human therapeutic use.
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| Molecular Formula |
C22H13D4F2N5OS
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|---|---|
| Molecular Weight |
441.490
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| Exact Mass |
441.137
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| CAS # |
1346598-58-0
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| Related CAS # |
Isavuconazole;241479-67-4
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| PubChem CID |
71749534
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
678.0±65.0 °C at 760 mmHg
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| Flash Point |
363.8±34.3 °C
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| Vapour Pressure |
0.0±2.2 mmHg at 25°C
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| Index of Refraction |
1.666
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| LogP |
3.92
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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 |
6
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| Heavy Atom Count |
31
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| Complexity |
657
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| Defined Atom Stereocenter Count |
2
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| SMILES |
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])C2=CSC(=N2)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O)[2H]
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| InChi Key |
DDFOUSQFMYRUQK-KUXFOAEVSA-N
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| InChi Code |
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1/i2D,3D,4D,5D
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| Chemical Name |
2,3,5,6-tetradeuterio-4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
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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) |
DMSO : ~100 mg/mL (~226.51 mM)
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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 | 2.2651 mL | 11.3253 mL | 22.6506 mL | |
| 5 mM | 0.4530 mL | 2.2651 mL | 4.5301 mL | |
| 10 mM | 0.2265 mL | 1.1325 mL | 2.2651 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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