| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg | |||
| Other Sizes |
| Targets |
The primary target of 2-ATHBI is sphingosine-1-phosphate (S1P) lyase, an enzyme that catalyzes the irreversible degradation of S1P. S1P lyase is a key enzyme in the sphingolipid metabolic pathway, regulating the levels of S1P, a bioactive lipid that plays a critical role in lymphocyte trafficking, immune cell function, and vascular development. By inhibiting S1P lyase, 2-ATHBI increases cellular S1P levels, which can modulate immune responses.
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| ln Vitro |
In vitro, 2-ATHBI is not active at S1P lyase in cell-free assays. However, it is a potent in vivo inhibitor of the enzyme. The compound's activity is assessed in cell-based assays measuring S1P levels or by assessing its effects on lymphocyte trafficking and immune function. Its immunosuppressive activity is attributed to the modulation of S1P signaling through the inhibition of S1P lyase.
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| ln Vivo |
In vivo, 2-ATHBI is a potent inhibitor of S1P lyase. By inhibiting this enzyme, the compound increases S1P levels, which modulates lymphocyte trafficking and immune responses. The compound has been used to study autoimmune diseases, where modulation of S1P signaling has therapeutic potential. In vivo studies have demonstrated the compound's immunosuppressive activity.
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| Enzyme Assay |
In vitro enzyme assays for 2-ATHBI typically involve measuring its inhibition of S1P lyase activity in cell lysates or tissue homogenates, as the compound is not active in cell-free assays. The enzyme is incubated with its substrate, S1P, in the presence of varying concentrations of the compound. The production of hexadecanal and phosphoethanolamine is measured, and the IC50 for inhibition is calculated.
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| Cell Assay |
Cellular assays for 2-ATHBI are performed in immune cells to assess its effects on S1P levels and lymphocyte function. Cells are treated with 2-ATHBI, and S1P levels are measured by LC-MS/MS. The compound's effects on lymphocyte migration, proliferation, and cytokine production are also assessed. These assays are used to study the immunomodulatory effects of S1P lyase inhibition.
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| Animal Protocol |
In vivo animal studies with 2-ATHBI have been performed in models of autoimmune diseases. In these studies, the compound is administered systemically, and its effects on disease progression, immune cell populations, and S1P levels are assessed. The compound's immunosuppressive activity is demonstrated in these models. Specific protocols are not detailed in the available literature.
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| ADME/Pharmacokinetics |
2-ATHBI has a molecular weight of 230.22 and a molecular formula of C9H14N2O5. It is soluble in DMSO. The compound is stable when stored as a powder at -20°C. However, detailed pharmacokinetic parameters such as absorption, distribution, metabolism, excretion, half-life, and bioavailability are not extensively reported in the available literature.
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| Toxicity/Toxicokinetics |
Comprehensive toxicology data for 2-ATHBI are not extensively reported. As an immunosuppressant that modulates S1P signaling, it may have effects on immune function that could contribute to toxicity. The compound is classified as a research-use-only chemical and is not intended for human consumption. Specific toxicological data, including acute toxicity, genotoxicity, and target organ effects, are not reported in the available literature.
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| Additional Infomation |
2-ATHBI is a research-grade compound not approved for clinical use. Its primary application is as a pharmacological tool for studying sphingosine-1-phosphate (S1P) signaling and its role in immune regulation and autoimmune diseases. The compound is used to investigate the therapeutic potential of S1P lyase inhibition for the treatment of autoimmune diseases and to study the mechanisms of lymphocyte trafficking and immune cell function.
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| Molecular Formula |
C9H14N2O5
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|---|---|
| Molecular Weight |
230.22
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| Exact Mass |
230.09
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| CAS # |
94944-70-4
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| PubChem CID |
108037
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| Appearance |
White to off-white solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
613.5±65.0 °C at 760 mmHg
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| Flash Point |
324.8±34.3 °C
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| Vapour Pressure |
0.0±1.9 mmHg at 25°C
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| Index of Refraction |
1.635
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| LogP |
-3.67
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
16
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| Complexity |
250
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| Defined Atom Stereocenter Count |
3
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| SMILES |
[C@H](C1=CN=C(C(=O)C)N1)(O)[C@H](O)[C@H](O)CO
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| InChi Key |
CQSIXFHVGKMLGQ-BWZBUEFSSA-N
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| InChi Code |
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1
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| Chemical Name |
1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]-ethanone
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| Synonyms |
THI 2-ATHBI 2-Acetyl-4-tetrahydroxybutyl Imidazole
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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 | 4.3437 mL | 21.7184 mL | 43.4367 mL | |
| 5 mM | 0.8687 mL | 4.3437 mL | 8.6873 mL | |
| 10 mM | 0.4344 mL | 2.1718 mL | 4.3437 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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