| Size | Price | Stock | Qty |
|---|---|---|---|
| 500μg |
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| 1mg |
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| Other Sizes |
| Targets |
The primary target of Pretomanid-d4 is not the compound itself but the parent drug Pretomanid, which is an antibiotic used against Mycobacterium tuberculosis. Pretomanid is a nitroimidazole antibiotic that kills M. tuberculosis through inhibition of mycolic acid synthesis and disruption of the bacterial cell wall. Pretomanid-d4 is used as an internal standard for the quantification of Pretomanid in pharmacokinetic and bioanalytical studies.
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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].
Pretomanid-d4 itself does not exhibit direct in vitro antibacterial activity because it is a stable isotope-labeled tracer. However, the parent compound Pretomanid exhibits a sub-micromolar MIC against M. tuberculosis (MTB), with MIC values ranging from 0.015 to 0.25 μg/mL against a panel of MTB pan-sensitive and Rifampin mono-resistant clinical isolates. Pretomanid-d4 is used as an internal standard to accurately measure Pretomanid concentrations in biological samples. |
| ln Vivo |
Pretomanid-d4 is not intended for in vivo administration as a therapeutic agent; it is used as an analytical standard. The in vivo activity of the parent compound Pretomanid has been demonstrated in the treatment of multi-drug-resistant tuberculosis. Pretomanid-d4 is utilized in pharmacokinetic studies to track the distribution, metabolism, and excretion of Pretomanid in animal models and human subjects.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for Pretomanid-d4 are not typically performed, as it is an analytical standard. Instead, the compound is used in analytical method development and validation. Quality control assays involve HPLC or LC-MS/MS to verify isotopic purity (≥98 atom % D) and chemical purity (≥98%). The compound is tested for stability under various storage conditions, including powder storage at -20°C for 3 years and in solvent at -80°C for 6 months.
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| Cell Assay |
Pretomanid-d4 itself is not tested in in vitro cellular assays for biological activity, as it is an analytical standard. Its utility is assessed by its performance as an internal standard in analytical workflows, including its ability to provide accurate quantification in LC-MS/MS analyses. The compound is used in quality controlled (QC) applications for Abbreviated New Drug Application (ANDA) or during commercial production of Pretomanid.
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| Animal Protocol |
In vivo animal studies for Pretomanid-d4 are not conducted as therapeutic efficacy studies. Instead, the compound is administered to animals as a tracer in pharmacokinetic studies to quantify the parent drug Pretomanid in plasma, tissues, and excreta. These studies help determine the absorption, distribution, metabolism, and excretion (ADME) profile of Pretomanid. The labeled compound allows for precise tracking and identification of the antibiotic in biological matrices.
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| ADME/Pharmacokinetics |
Pretomanid-d4 has a molecular formula of C₁₄H₈D₄F₃N₃O₅ and a molecular weight of 363.28. The compound appears as a white to off-white solid powder with a purity of ≥98% and an isotopic enrichment of ≥98 atom % D. It is soluble in DMSO at 125 mg/mL (344.09 mM). The compound is stable as a powder at -20°C for 3 years and at 4°C for 2 years; in solvent, it is stable at -80°C for 6 months and at -20°C for 1 month.
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| Toxicity/Toxicokinetics |
The toxicity profile of Pretomanid-d4 is not extensively characterized, as it is an analytical standard rather than a therapeutic agent. The parent compound Pretomanid has been studied for its safety in the treatment of tuberculosis. Pretomanid-d4 is intended for research use only and is not approved for clinical use. Standard laboratory safety precautions should be followed when handling this compound.
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| References |
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| Additional Infomation |
Pretomanid-d4 (CAS 1346617-34-2) is the deuterium-labeled form of Pretomanid (PA-824). It has a molecular formula of C₁₄H₈D₄F₃N₃O₅ and a molecular weight of 363.28. Pretomanid is an antibiotic used for the research of multi-drug-resistant tuberculosis. Pretomanid exhibits a sub-micromolar MIC against M. tuberculosis. Pretomanid-d4 is intended for research use only and is not approved for clinical use.
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| Molecular Formula |
C14H12F3N3O5
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|---|---|
| Molecular Weight |
363.282040596008
|
| Exact Mass |
363.098
|
| CAS # |
1346617-34-2
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| Related CAS # |
Pretomanid;187235-37-6
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| PubChem CID |
71751425
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| Appearance |
White to off-white solid powder
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| LogP |
2.8
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
25
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| Complexity |
468
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O1C[C@@H](OC([2H])([2H])C2=CC=C(OC(F)(F)F)C=C2)C([2H])([2H])N2C=C([N+]([O-])=O)N=C12
|
| InChi Key |
ZLHZLMOSPGACSZ-QXCFPOKCSA-N
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| InChi Code |
InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1/i5D2,7D2
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| Chemical Name |
(6S)-5,5-dideuterio-6-[dideuterio-[4-(trifluoromethoxy)phenyl]methoxy]-2-nitro-6,7-dihydroimidazo[2,1-b][1,3]oxazine
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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 | 2.7527 mL | 13.7635 mL | 27.5270 mL | |
| 5 mM | 0.5505 mL | 2.7527 mL | 5.5054 mL | |
| 10 mM | 0.2753 mL | 1.3763 mL | 2.7527 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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