| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| Other Sizes |
| Targets |
Posaconazole-D4 targets the same enzyme as its unlabeled parent drug. Posaconazole is an inhibitor of C14α-demethylase, an enzyme essential for ergosterol biosynthesis in fungal cell membranes. By inhibiting this enzyme, it disrupts fungal cell membrane integrity. The deuterium labeling does not significantly alter target binding, but provides a mass shift for analytical detection.
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|---|---|
| ln Vitro |
Posaconazole-D4 is primarily used as an analytical internal standard rather than for its pharmacological activity. Posaconazole is a triazole antifungal agent used to treat invasive and systemic fungal infections. The compound is used in LC-MS/MS methods for the quantification of Posaconazole in biological matrices. The deuterium labeling provides a mass shift for accurate quantification.
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| ln Vivo |
Posaconazole-D4 is used in pharmacokinetic studies as an internal standard for the quantification of Posaconazole. Posaconazole is an antifungal agent used to treat invasive and systemic fungal infections. The deuterium-labeled compound can be co-administered with unlabeled Posaconazole to accurately track absorption, distribution, metabolism, and excretion (ADME) profiles using LC-MS/MS.
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| Enzyme Assay |
In vitro assays for Posaconazole-D4 are typically performed as part of analytical method validation. The compound is used as an internal standard in LC-MS/MS assays for the quantification of Posaconazole. It is dissolved in an appropriate solvent and spiked into biological matrices at known concentrations. Calibration curves are generated by plotting the peak area ratio of Posaconazole to Posaconazole-D4 against the concentration of Posaconazole.
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| Cell Assay |
For in vitro cell-based assays, Posaconazole-D4 can be used in studies investigating Posaconazole's antifungal effects, though its primary use is as an analytical internal standard. Fungal cultures are treated with the compound, and fungal growth is monitored. However, due to its role as an internal standard, it is more frequently used in the analytical quantification of the parent drug.
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| Animal Protocol |
In vivo animal studies with Posaconazole-D4 are primarily pharmacokinetic. The compound is administered orally to rodents, and blood samples are collected at predetermined time points. Plasma concentrations of both labeled and unlabeled Posaconazole are analyzed by LC-MS/MS using Posaconazole-D4 as the internal standard. Pharmacodynamic effects can be evaluated in infection models.
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| ADME/Pharmacokinetics |
Posaconazole-D4 (CAS: 1133712-26-1) has a molecular weight of 704.80 g/mol and a molecular formula of C37H38D4F2N8O4. Appearance: Foam. Purity: ≥97%. Solubility: Soluble in Methanol. Storage: Store at -20°C. The compound is a stable-labeled internal standard for analytical and pharmacokinetic studies.
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| Toxicity/Toxicokinetics |
Posaconazole-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 antifungal agent, it is expected to have a similar pharmacological profile, but toxicology studies are typically not performed on the labeled compound. Posaconazole is generally well-tolerated.
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| References | |
| Additional Infomation |
Posaconazole-D4 is a stable isotope-labeled internal standard for the triazole antifungal Posaconazole. It has the CAS number 1133712-26-1 and a molecular weight of 704.80 g/mol. It is intended for use as an internal standard for the quantification of Posaconazole by LC-MS/MS. It is not intended for therapeutic use and is for research and analytical use only.
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| Molecular Formula |
C₃₇H₃₈D₄F₂N₈O₄
|
|---|---|
| Molecular Weight |
704.80
|
| Exact Mass |
704.355
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| CAS # |
1133712-26-1
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| Related CAS # |
Posaconazole;171228-49-2
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| PubChem CID |
25241315
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| Appearance |
White to off-white solid powder
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| LogP |
4.703
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
12
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| Heavy Atom Count |
51
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| Complexity |
1170
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| Defined Atom Stereocenter Count |
4
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| SMILES |
[2H]C1=C(C(=C(C(=C1N2CCN(CC2)C3=CC=C(C=C3)OC[C@H]4C[C@](OC4)(CN5C=NC=N5)C6=C(C=C(C=C6)F)F)[2H])[2H])N7C=NN(C7=O)[C@@H](CC)[C@H](C)O)[2H]
|
| InChi Key |
RAGOYPUPXAKGKH-YWOVKAAPSA-N
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| InChi Code |
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1/i5D,6D,7D,8D
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| Chemical Name |
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
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| Synonyms |
PosaconazoleD4; Posaconazole D4
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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: ~50 mg/mL (~70.9 mM; with ultrasonication and warming by heating to 60°C)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (1.77 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (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 DMSO stock solution (12.5 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1.25 mg/mL (1.77 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 DMSO stock solution (12.5 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 1.25 mg/mL (1.77 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 DMSO stock solution (12.5 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4188 mL | 7.0942 mL | 14.1884 mL | |
| 5 mM | 0.2838 mL | 1.4188 mL | 2.8377 mL | |
| 10 mM | 0.1419 mL | 0.7094 mL | 1.4188 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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