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| Targets |
N106 targets the SUMO-activating enzyme E1 ligase. By directly activating E1 ligase, it promotes the SUMOylation (the covalent attachment of small ubiquitin-like modifier proteins) of SERCA2a. SERCA2a is a key protein in cardiomyocytes responsible for pumping calcium ions from the cytosol back into the sarcoplasmic reticulum, a process critical for cardiac muscle relaxation and contractility. Enhancing SERCA2a SUMOylation increases its activity.
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| ln Vitro |
Cultured cardiomyocytes' contractile qualities are improved by N106 treatment. In cardiomyocytes, N106 promotes cell contractility, causes temporary SERCA2a ATPase activity, and induces SUMOylation within 10 minutes of exposure; these effects last for 24 hours [1].
In vitro, N106 increases SERCA2a SUMOylation and activity in rat cardiomyocytes. It enhances contractility in these cells. As a first-in-class SERCA2a SUMOylation activator, it represents a novel mechanism for modulating cardiac function. The compound has been characterized for its ability to directly activate the SUMO-activating enzyme E1 ligase. |
| ln Vivo |
When 10 mg/kg of N106 was injected intraperitoneally into mice, the half-life of the substance was found to be around 65.4 minutes, and its Cmax was approximately 2.24 μM. The terminal elimination half-life (t1/2) is 19 minutes, and the side bioavailability (F%) is 56% and 50%, respectively [1]. Internally, N106 (10 mg/kg) dramatically enhances cardiac ventricular performance and raises cardiac SERCA2A SUMOylation [1].
In vivo data for N106 are limited in publicly available sources. Based on its mechanism of action, it is expected to be useful for in vivo studies of heart failure. Its ability to enhance SERCA2a activity and cardiac contractility provides a strong rationale for its evaluation in animal models of heart failure. Further studies are needed to fully characterize its in vivo efficacy and pharmacokinetic profile. |
| Enzyme Assay |
In vitro assays for N106 typically involve assessing its ability to activate the SUMO-activating enzyme E1 ligase. This can be measured using biochemical assays that detect the formation of SUMO-E1 thioester intermediates or the transfer of SUMO to substrate proteins. The effect of N106 on SERCA2a SUMOylation can be assessed by Western blotting using antibodies specific for SUMOylated SERCA2a. Cardiomyocyte contractility can be measured using video edge detection or other methods in isolated rat cardiomyocytes.
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| Cell Assay |
For cell-based assays, rat cardiomyocytes are cultured in appropriate media. Cells are treated with N106 at various concentrations, and the effects on SERCA2a SUMOylation and activity are assessed. SERCA2a activity can be measured by calcium uptake assays using microsomal preparations or by measuring calcium transients in live cells using fluorescent dyes. Cell viability is assessed using standard assays. All experiments include appropriate vehicle controls.
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| Animal Protocol |
In vivo, N106 may be administered to rodents for efficacy studies in heart failure models. The compound is formulated in a suitable vehicle. Dosing regimens would be determined based on preliminary pharmacokinetic and tolerability studies. Endpoints for efficacy studies could include measuring cardiac function (e.g., echocardiography), assessing SERCA2a SUMOylation and activity in cardiac tissue, and evaluating markers of heart failure.
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| ADME/Pharmacokinetics |
N106 (MW 354.38, C₁₇H₁₄N₄O₃S) is a small molecule belonging to the benzothiazole class. It is soluble in DMSO. The compound is typically stored as a powder at -20°C for long-term stability. Detailed pharmacokinetic parameters are not extensively reported. It is for research purposes.
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| Toxicity/Toxicokinetics |
N106 is for research use only and is not intended for human therapeutic applications. Toxicity data are limited. Standard safety pharmacology and toxicology studies would be required for therapeutic development.
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| References | |
| Additional Infomation |
N106 is a research-grade chemical probe for studying the role of SERCA2a SUMOylation in cardiac function. Its primary application is in heart failure research. The compound is not an approved drug and has not entered clinical trials. It is commercially available from various chemical suppliers for research purposes only. Its mechanism involves direct activation of the SUMO E1 ligase, leading to increased SERCA2a SUMOylation and activity.
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| Molecular Formula |
C17H14N4O3S
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|---|---|
| Molecular Weight |
354.38
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| Exact Mass |
354.078
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| CAS # |
862974-25-2
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| PubChem CID |
3236395
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
545.4±56.0 °C at 760 mmHg
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| Flash Point |
283.6±31.8 °C
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| Vapour Pressure |
0.0±1.5 mmHg at 25°C
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| Index of Refraction |
1.681
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| LogP |
4.43
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
25
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| Complexity |
438
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=CC=C(C=C1)C2=NN=C(O2)NC3=NC4=C(C=CC=C4S3)OC
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| InChi Key |
FBCSWQRNKAYAGY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H14N4O3S/c1-22-11-8-6-10(7-9-11)15-20-21-16(24-15)19-17-18-14-12(23-2)4-3-5-13(14)25-17/h3-9H,1-2H3,(H,18,19,21)
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| Chemical Name |
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
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| Synonyms |
N 106; N-106; N106
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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) |
DMSO : ~62.5 mg/mL (~176.36 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 | 2.8218 mL | 14.1091 mL | 28.2183 mL | |
| 5 mM | 0.5644 mL | 2.8218 mL | 5.6437 mL | |
| 10 mM | 0.2822 mL | 1.4109 mL | 2.8218 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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