| Size | Price | |
|---|---|---|
| 500mg | ||
| 1g | ||
| Other Sizes |
| ln Vitro |
BACE-1/Mpro-IN-1 (Compound 6c) (0-0.52 μM) interacts with the active site and allosteric pocket of BACE1, reducing Vmax and substrate affinity (increasing Km) [1]. BACE-1/Mpro-IN-1 exhibits π-sulfur binding affinity with Asp228 and Arg235 sites, hydrophilic H bond binding affinity with amino acid residues such as Thr72, Asn233 and Lys224 sites, and hydrophobic π-π interaction with residues such as Tyr71 and Tyr198 sites [1]. The quinoline moiety of BACE-1/Mpro-IN-1 interacts with Cys145 near the S1 sub-pocket via π-sulfur interaction. In S1', Met49 and Cys145 interact with the anisole and quinoline moieties via π-sulfur interactions; in S2, His41 interacts with the benzene moieties via π-π stacking; Gln189 forms both hydrogen bonds and π-alkyl interactions. In S3, Met165, Ala191, and Arg188 participate in π-alkyl and π-π stacking interactions [1]. The binding energy of BACE-1/Mpro-IN-1 (0-100 μM) is −7.6 kcal/mol, further demonstrating its potential to inhibit Mpro [1]. BACE-1/Mpro-IN-1 demonstrated its high BBB permeability through parallel artificial membrane permeability tests, with a permeability (PAMPA-BBB) Pe(tested) (10−6 cm/s) of 12.74 [1].
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|---|---|
| ln Vivo |
BACE-1/Mpro-IN-1 (50-750 mg/kg) showed good safety at low to moderate doses (≤ 150 mg/kg BW), but showed significant toxicity in Swiss albino mice at high doses (≥ 350 mg/kg BW) [1].
|
| Animal Protocol |
Animal/Disease Models: Swiss albino mice[1].
Doses: 50 mg/kg, 100 mg/kg, 150 mg/kg, 225 mg/kg, 350 mg/kg, 500 mg/kg, 750 mg/kg Route of Administration: Oral gavage Experimental Results: At the highest dose of 750 mg/kg BW, as indicated in Table 2, all animals died within 26 min, demonstrating extreme toxicity. At a dose of 150 mg/kg body weight (BW) or less, no animal died, and full recovery was observed within a few hours, indicating the safety of these dosages. |
| References |
| Molecular Formula |
C28H21N3O2
|
|---|---|
| Molecular Weight |
431.49
|
| Appearance |
Typically exists as solids at room temperature
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| 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 | 2.3176 mL | 11.5878 mL | 23.1755 mL | |
| 5 mM | 0.4635 mL | 2.3176 mL | 4.6351 mL | |
| 10 mM | 0.2318 mL | 1.1588 mL | 2.3176 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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