| Targets |
2.08 and 7.41 μM([1]
AChE/BuChE-IN-4 targets both acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), acting as a multi-target inhibitor. It has IC50 values of 2.08 μM for AChE and 7.41 μM for BuChE. By inhibiting both enzymes, it aims to enhance cholinergic neurotransmission more effectively than selective AChE inhibitors. |
|---|---|
| ln Vitro |
In cell-free enzyme assays, AChE/BuChE-IN-4 inhibits both AChE and BuChE with IC50 values of 2.08 μM and 7.41 μM, respectively. These assays confirm its dual inhibitory activity and its potency against both cholinesterase enzymes, making it a valuable multi-target-directed ligand. Cellular assays for AChE/BuChE-IN-4 are not extensively detailed. However, as a dual AChE/BuChE inhibitor, it would be expected to increase acetylcholine levels in neuronal cell cultures. Its ability to cross the blood-brain barrier suggests it can reach its targets in the central nervous system.
|
| ln Vivo |
In vivo, AChE/BuChE-IN-4 has oral activity and blood-brain barrier permeability, indicating it can be administered orally and reach the brain. It is being studied for its potential in treating neurodegenerative diseases. Its dual inhibition of AChE and BuChE may offer advantages over single-target inhibitors.
|
| Enzyme Assay |
Cell-free enzyme inhibition assays for AChE/BuChE-IN-4 are performed using purified AChE and BuChE enzymes. Each enzyme is incubated with varying concentrations of the compound and a chromogenic substrate. The rate of substrate hydrolysis is measured spectrophotometrically, and the IC50 values are determined from the inhibition curves.
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| Cell Assay |
Cellular assays for AChE/BuChE-IN-4 could be conducted using neuronal cell lines. Cells would be treated with the compound, and markers of cholinergic function, such as acetylcholine levels, could be measured. Neuroprotective effects could be assessed in models of neurodegeneration.
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| Animal Protocol |
In vivo studies on AChE/BuChE-IN-4 are likely conducted in animal models of Alzheimer's disease or other neurodegenerative disorders. The compound would be administered orally, and its effects on cognitive function, brain AChE/BuChE inhibition, and neuropathology would be assessed.
|
| ADME/Pharmacokinetics |
The pharmacokinetic properties of AChE/BuChE-IN-4 include oral activity and blood-brain barrier permeability. These are critical features for a central nervous system drug candidate. Detailed PK parameters such as half-life and bioavailability would be characterized in preclinical studies.
|
| Toxicity/Toxicokinetics |
Preclinical toxicity data for AChE/BuChE-IN-4 are not available in the provided search results. As a research compound, comprehensive toxicological evaluations would be necessary for its development as a therapeutic agent.
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| References | |
| Additional Infomation |
AChE/BuChE-IN-4 is a research compound with potential applications in Alzheimer's disease research. Its multi-targeted mechanism of action, including dual AChE/BuChE inhibition and BBB permeability, makes it a valuable tool for studying the pathophysiology of AD and for the development of novel therapeutic strategies. It is not approved for clinical use.
|
| Exact Mass |
297.195
|
|---|---|
| CAS # |
1997158-25-4
|
| PubChem CID |
154727639
|
| Appearance |
Off-white to light yellow solid powder
|
| LogP |
2.4
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
5
|
| Rotatable Bond Count |
5
|
| Heavy Atom Count |
22
|
| Complexity |
310
|
| Defined Atom Stereocenter Count |
0
|
| InChi Key |
UOIHYBDULIXVAR-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C17H23N5/c18-17-19-9-6-16(21-17)20-12-14-7-10-22(11-8-14)13-15-4-2-1-3-5-15/h1-6,9,14H,7-8,10-13H2,(H3,18,19,20,21)
|
| Chemical Name |
4-N-[(1-benzylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
|
| 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
|
|---|---|
| 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.) |
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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