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| Targets |
Target: Isotope-Labeled Compounds / Biomarker. The unlabeled N-acetyl-S-propyl-L-cysteine is a mercapturic acid metabolite formed via the conjugation of glutathione with propyl-reactive intermediates, followed by enzymatic cleavage and acetylation. It serves as a urinary biomarker of exposure to propylating agents such as 1-bromopropane.
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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].
In vitro, N-Acetyl-S-(propyl-d7)-L-cysteine is an analytical standard. No direct biological activity is reported beyond its use as a tracer for detoxification pathways. The unlabeled metabolite is a product of the mercapturic acid pathway, which is a major Phase II detoxification mechanism for electrophilic xenobiotics and reactive intermediates in the liver and kidney. |
| ln Vivo |
In vivo, the unlabeled N-acetyl-S-propyl-L-cysteine is a urinary biomarker of exposure to 1-bromopropane, a neurotoxic industrial solvent. The level of this metabolite in urine is used for biological monitoring of occupational exposure. The deuterated standard is used to accurately quantify this biomarker by LC-MS/MS, but the labeled compound itself is not pharmacologically active.
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| Enzyme Assay |
For cell-free assay: urine, plasma, or tissue homogenates are spiked with N-Acetyl-S-(propyl-d7)-L-cysteine internal standard. After protein precipitation with acetonitrile and centrifugation, the supernatant is injected into an LC-MS/MS system. Quantitation of the unlabeled analyte is based on the analyte/internal standard peak area ratio. The mass shift (M+7) ensures baseline separation from endogenous signals.
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| Cell Assay |
No cell-based assays are performed with the deuterated standard. The unlabeled biomarker may be measured in cell culture media from hepatocytes or renal proximal tubular cells exposed to propylating agents to study glutathione conjugation pathways. Cells are treated with 1-bromopropane, and the media is analyzed for the biomarker using the deuterated internal standard.
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| Animal Protocol |
No animal studies are conducted with the labeled internal standard itself. For toxicokinetic studies, animals are exposed to 1-bromopropane via inhalation or oral gavage, and urine samples are collected. The internal standard is used in LC-MS/MS bioanalysis to quantify the biomarker concentrations, reflecting the internal dose and metabolism of the parent compound.
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| ADME/Pharmacokinetics |
PK properties of the biomarker: N-acetyl-S-propyl-L-cysteine is excreted in urine with a half-life of approx. 6-12 hours in rodents and humans. It is formed rapidly after exposure to propylating agents, with peak urinary levels occurring within 24-48 hours. The deuterated standard does not exhibit distinct PK behavior and is used only as an analytical internal standard.
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| Toxicity/Toxicokinetics |
No toxicity data are reported for the labeled standard. The unlabeled mercapturic acid metabolite is a detoxification product and is not toxic. However, the parent compound 1-bromopropane (which this biomarker monitors) is a neurotoxicant and potential carcinogen. The internal standard is for research use only and is considered non-hazardous for transport under normal conditions.
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| References | |
| Additional Infomation |
N-Acetyl-S-(propyl-d7)-L-cysteine is a research standard, not an approved drug. It is not FDA-approved for clinical use. It is used in occupational hygiene, toxicology, and clinical chemistry for biological monitoring of exposure to propyl halides and other electrophilic compounds. The unlabeled mercapturic acid is a standard biomarker of glutathione-S-transferase activity and is used in studies of drug metabolism and chemical safety assessment.
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| Molecular Formula |
C8H15NO3S
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|---|---|
| Molecular Weight |
212.317733049393
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| Exact Mass |
212.121
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| CAS # |
1331909-69-3
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| PubChem CID |
46779936
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| Appearance |
White to off-white solid powder
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| Melting Point |
90-92?C
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| LogP |
0.7
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
13
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| Complexity |
184
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| Defined Atom Stereocenter Count |
1
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| SMILES |
S(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C[C@@H](C(=O)O)NC(C)=O
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| InChi Key |
PSOKBYBSKZWNMI-DPYIPTSLSA-N
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| InChi Code |
InChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1/i1D3,3D2,4D2
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| Chemical Name |
(2R)-2-acetamido-3-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)propanoic acid
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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 | 4.7099 mL | 23.5494 mL | 47.0987 mL | |
| 5 mM | 0.9420 mL | 4.7099 mL | 9.4197 mL | |
| 10 mM | 0.4710 mL | 2.3549 mL | 4.7099 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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