| Size | Price | Stock | Qty |
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| 25mg |
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| Targets |
SMS1-IN-1 targets sphingomyelin synthase 1 (SMS1), a key enzyme in sphingolipid metabolism that catalyzes the conversion of ceramide to sphingomyelin. SMS1 is a transmembrane enzyme localized in the Golgi apparatus that transfers a phosphocholine headgroup from phosphatidylcholine to ceramide, producing sphingomyelin and diacylglycerol. This reaction is central to sphingolipid homeostasis and plays important roles in cell membrane structure, signal transduction, and the regulation of apoptosis and inflammation. By inhibiting SMS1, the compound increases ceramide levels and decreases sphingomyelin levels, which may have therapeutic implications for atherosclerosis, cancer, and other diseases.
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| ln Vitro |
The inhibitory impact of SMS1-IN-1 (2.5, 10 and 50 μM) on SMS1 is dose-dependent, with an IC50 value of 2.1 μM for SMS1[1].
In vitro, SMS1-IN-1 inhibits sphingomyelin synthase 1 (SMS1) with an IC₅₀ of 2.1 μM. The compound shows dose-dependent inhibition of SMS1 at concentrations of 2.5, 10, and 50 μM. The inhibition of SMS1 leads to increased ceramide levels and decreased sphingomyelin levels in cells, which can affect cell proliferation, apoptosis, and inflammatory responses. SMS1-IN-1 serves as a promising tool for investigating sphingolipid pathways and can be used in atherosclerosis-related research. The compound's potency and selectivity make it valuable for studying the role of SMS1 in various diseases and for developing new therapeutic strategies targeting sphingolipid metabolism. |
| ln Vivo |
In vivo, SMS1-IN-1 has potential applications in atherosclerosis-related research. Sphingomyelin synthase 1 is involved in the metabolism of sphingolipids, which play important roles in the development of atherosclerosis. By inhibiting SMS1, the compound may modulate lipid metabolism and reduce the formation of atherosclerotic plaques. However, detailed in vivo efficacy and pharmacokinetic data for SMS1-IN-1 are not extensively reported in the available literature. Further studies are needed to establish its in vivo activity, safety, and therapeutic potential. The compound serves as a valuable tool for studying the role of SMS1 in sphingolipid metabolism and related diseases.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cellular) assays for SMS1-IN-1 involve measuring inhibition of SMS1 enzymatic activity using cell lysates or purified enzyme preparations. The assay typically uses a radioactive or fluorescent substrate to measure the conversion of ceramide to sphingomyelin. The enzyme is incubated with varying concentrations of the compound, substrate (ceramide), and donor (phosphatidylcholine) in assay buffer (typically 50 mM Tris-HCl, pH 7.4, with appropriate detergents). The reaction products (sphingomyelin) are separated by thin-layer chromatography (TLC) or extracted and quantified by scintillation counting or fluorescence detection. IC₅₀ values are calculated from concentration-response curves. The IC₅₀ of 2.1 μM for SMS1 inhibition is determined using this assay format.
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| Cell Assay |
In vitro cellular experiments with SMS1-IN-1 are performed using various cell lines to assess its effects on sphingolipid metabolism. Cells are cultured in appropriate media and treated with varying concentrations of SMS1-IN-1 (e.g., 2.5, 10, and 50 μM) for 24-72 hours. Cellular sphingolipid levels (ceramide, sphingomyelin, and other metabolites) are measured using LC-MS or enzymatic assays. Cell viability and proliferation are assessed using MTT or CellTiter-Glo assays. Apoptosis may be evaluated by Annexin V/PI staining and flow cytometry. The compound's effects on inflammatory markers or other signaling pathways may also be assessed. These experiments help elucidate the cellular consequences of SMS1 inhibition and the compound's potential therapeutic applications.
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| Animal Protocol |
In vivo animal studies with SMS1-IN-1 have not been extensively reported. For atherosclerosis research, standard in vivo models include ApoE⁻/⁻ or LDLR⁻/⁻ mice fed a high-fat diet. Mice are treated with SMS1-IN-1 via oral, intraperitoneal, or subcutaneous administration at various doses and schedules. Efficacy is assessed by measuring atherosclerotic plaque formation in the aorta, serum lipid levels (cholesterol, triglycerides, sphingomyelin), and inflammatory markers. Pharmacodynamic markers such as ceramide and sphingomyelin levels in tissues may be measured to confirm target engagement. The compound's potential for treating atherosclerosis is based on its ability to modulate sphingolipid metabolism.
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| ADME/Pharmacokinetics |
Comprehensive pharmacokinetic data for SMS1-IN-1 are not extensively reported. The compound has molecular formula C₂₃H₂₃BrN₂O₄S and molecular weight 503.41. It is supplied as a research chemical with purity specifications for laboratory use (typically ≥95%). As a small molecule (molecular weight 503.41), it is expected to have reasonable oral bioavailability and cellular permeability. The compound's bromine atom and sulfonamide group may influence its physicochemical properties and metabolic stability. Storage recommendations: 2-8°C. Detailed pharmacokinetic parameters including half-life, clearance, and bioavailability require further investigation from primary research publications.
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| Toxicity/Toxicokinetics |
Toxicological information for SMS1-IN-1 is not extensively detailed in the available literature. As a research compound with enzyme inhibitory activity, it should be handled with appropriate safety precautions. Standard safety guidelines for handling potent pharmaceutical compounds apply, including use of personal protective equipment (gloves, safety goggles, lab coat), working in a well-ventilated area, and proper chemical waste disposal. The compound is intended for research use only and is not approved for human therapeutic use. Cytotoxicity studies in cell-based assays help establish the therapeutic window and selectivity index of the compound.
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| References | |
| Additional Infomation |
SMS1-IN-1 (CAS 1807943-38-9) is a novel and potent inhibitor of sphingomyelin synthase 1 (SMS1) with an IC₅₀ of 2.1 μM. The compound has molecular formula C₂₃H₂₃BrN₂O₄S and molecular weight 503.41. SMS1-IN-1, also known as compound SAPA 1j, is a key enzyme in sphingolipid metabolism. It serves as a promising tool for investigating sphingolipid pathways and can be used in atherosclerosis-related research. The compound inhibits SMS1 in a dose-dependent manner at concentrations of 2.5, 10, and 50 μM. Purity is typically ≥95%. Storage: 2-8°C.
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| Molecular Formula |
C23H23BRN2O4S
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| Molecular Weight |
503.4087
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| Exact Mass |
502.06
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| Elemental Analysis |
C, 54.88; H, 4.61; Br, 15.87; N, 5.56; O, 12.71; S, 6.37
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| CAS # |
1807943-38-9
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| PubChem CID |
91938094
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| Appearance |
Off-white to brown solid powder
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| LogP |
4.3
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
31
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| Complexity |
633
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=C(C=C1)CCNS(=O)(=O)C2=CC=C(C=C2)OCC(=O)NCC3=CC=C(C=C3)Br
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| InChi Key |
CZAFIFBJBFDMTP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C23H23BrN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)
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| Chemical Name |
N-[(4-bromophenyl)methyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
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| Synonyms |
SMS1IN1 SMS1 IN 1
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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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 : ~250 mg/mL (~496.61 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 | 1.9865 mL | 9.9323 mL | 19.8645 mL | |
| 5 mM | 0.3973 mL | 1.9865 mL | 3.9729 mL | |
| 10 mM | 0.1986 mL | 0.9932 mL | 1.9865 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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