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| Targets |
SCD1 inhibitor-1 targets stearoyl-CoA desaturase 1 (SCD1), a key enzyme in lipid metabolism that catalyzes the rate-limiting step in the synthesis of monounsaturated fatty acids. SCD1 is involved in the regulation of lipid homeostasis and is a therapeutic target for metabolic disorders including diabetes, fatty liver disease, and obesity.
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| ln Vitro |
In vitro, SCD1 inhibitor-1 potently inhibits recombinant human SCD1 enzyme activity with an IC₅0 of 8.8 nM. The compound shows liver-selective inhibition, which may reduce systemic side effects. Cellular assays demonstrate that SCD1 inhibition leads to reduced lipid accumulation and improved insulin sensitivity in hepatocyte models.
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| ln Vivo |
In vivo, SCD1 inhibitor-1 has been evaluated in animal models of metabolic disease. Oral administration of the compound improves metabolic parameters including reduced hepatic steatosis, improved glucose tolerance, and decreased body weight in diet-induced obesity models. The liver-selective profile minimizes effects on other tissues where SCD1 inhibition may be undesirable.
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| Enzyme Assay |
In vitro enzyme assays for SCD1 inhibitor-1 are performed using recombinant human SCD1 enzyme expressed in yeast or insect cells. The enzyme is incubated with the compound (0.01-1000 nM) and a substrate mixture containing stearoyl-CoA and NADH. SCD1 activity is measured by monitoring the oxidation of NADH at 340 nm or by quantifying the production of oleoyl-CoA using LC-MS/MS. IC₅0 values are determined from dose-response curves.
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| Cell Assay |
Cellular assays for SCD1 inhibitor-1 are conducted using primary hepatocytes or hepatic cell lines (e.g., HepG2). Cells are treated with the compound at concentrations ranging from 1 nM to 10 uM for 24-48 hours. Lipid accumulation is assessed by Oil Red O staining and triglyceride quantification. SCD1 activity is measured by the conversion of [14C]-stearoyl-CoA to oleoyl-CoA. Insulin sensitivity is evaluated by measuring glucose uptake and Akt phosphorylation.
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| Animal Protocol |
In vivo studies for SCD1 inhibitor-1 are conducted in diet-induced obesity (DIO) mouse models or genetically obese (ob/ob) mice. The compound is administered orally at doses of 1-30 mg/kg once or twice daily for 2-8 weeks. Endpoints include body weight, food intake, glucose tolerance (OGTT), insulin sensitivity (ITT), hepatic triglyceride content, and liver histopathology. Plasma lipids and liver enzymes are measured to assess safety.
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| ADME/Pharmacokinetics |
SCD1 inhibitor-1 exhibits good oral bioavailability suitable for once-daily dosing. The compound is liver-selective, with higher concentrations in the liver compared to other tissues, which minimizes systemic exposure and potential side effects. Metabolic stability is favorable for oral administration. The compound is typically formulated in appropriate vehicles for in vivo studies.
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| Toxicity/Toxicokinetics |
Toxicological data for SCD1 inhibitor-1 indicate a favorable safety profile in preclinical studies. The liver-selective nature of the compound minimizes off-target effects in skin and other tissues where SCD1 inhibition may cause adverse effects. Standard toxicology assessments include monitoring of body weight, food consumption, clinical signs, organ weights, and histopathology.
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| References | |
| Additional Infomation |
SCD1 inhibitor-1 is a research-use compound not approved for clinical therapeutic applications. It represents a promising therapeutic strategy for metabolic disorders including diabetes, hepatic steatosis, and obesity. The compound is used in metabolic research to study the role of SCD1 in lipid metabolism, insulin resistance, and the development of liver-selective inhibitors.
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| Molecular Formula |
C21H22N3NAO3S2
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|---|---|
| Molecular Weight |
451.537453174591
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| Exact Mass |
451.1
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| CAS # |
1069094-65-0
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| PubChem CID |
138454751
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
30
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| Complexity |
558
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S1C(C(NC2=NC(=CS2)CC(=O)[O-])=O)=CC=C1CNC1C=CC=CC=1CCCC.[Na+]
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| InChi Key |
XQNBRLFLBSUHOU-UHFFFAOYSA-M
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| InChi Code |
InChI=1S/C21H23N3O3S2.Na/c1-2-3-6-14-7-4-5-8-17(14)22-12-16-9-10-18(29-16)20(27)24-21-23-15(13-28-21)11-19(25)26;/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)(H,23,24,27);/q;+1/p-1
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| Chemical Name |
sodium;2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
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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: (1). This product is not stable in solution, please use freshly prepared working solution for optimal results. (2). Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 : ~8.33 mg/mL (~18.45 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 | 2.2146 mL | 11.0732 mL | 22.1464 mL | |
| 5 mM | 0.4429 mL | 2.2146 mL | 4.4293 mL | |
| 10 mM | 0.2215 mL | 1.1073 mL | 2.2146 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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