| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Chemical intermediate
|
|---|---|
| References |
[1]. Melissa F Adasme, et al. Repositioned Drugs for Chagas Disease Unveiled via Structure-Based Drug Repositioning. Int J Mol Sci. 2020 Nov 20;21(22):8809.
|
| Additional Infomation |
p-Aminocyclohexylmethane is a colorless, viscous, oily liquid with almost no odor. Contact with skin, eyes, and mucous membranes can cause severe chemical burns. It can be absorbed through the skin and cause poisoning. It may release toxic ammonia and nitrogen oxides when exposed to fire. 4-Methylcyclohexylamine is an amine compound. Chagas disease, caused by Trypanosoma cruzi, affects millions in South America. Current treatments are limited, have serious side effects, and are not very effective. Drug retargeting refers to finding new indications for already approved drugs, potentially providing new treatment options for Chagas disease. In this study, we used over 130,000 3D protein structures and employed a structure-based drug retargeting approach to screen for drugs that could bind to therapeutic targets for Chagas disease, thereby seeking potential novel treatments. The screening results showed over 500 molecules as candidate drugs. After a rigorous screening process, 38 drugs were ultimately identified as priority treatments. Approximately half of these compounds are known to have trypanotoxic activity, while the remaining compounds are novel compounds targeting Chagas disease. Three new drug candidates—ciprofloxacin, naproxen, and folic acid—exhibited micromolar growth-inhibiting activity against trypanosomes in vitro, validating our predictions. We demonstrate that our drug repositioning approach can accurately identify relevant drug candidates at a much lower time and cost than traditional screening methods. Furthermore, our results demonstrate the powerful role and great potential of structure-based drug repositioning in the neglected field of tropical diseases, where there is little economic incentive for the pharmaceutical industry to develop new drugs for these diseases. [1]
|
| Molecular Formula |
C7H15N
|
|---|---|
| Molecular Weight |
113.20
|
| Exact Mass |
113.12
|
| CAS # |
2523-55-9
|
| PubChem CID |
80604
|
| Appearance |
Colorless to light yellow liquid（Density：0.85 g/cm3）
|
| Density |
0.8±0.1 g/cm3
|
| Boiling Point |
149.3±8.0 °C at 760 mmHg
|
| Flash Point |
26.7±0.0 °C
|
| Vapour Pressure |
4.0±0.3 mmHg at 25°C
|
| Index of Refraction |
1.449
|
| LogP |
1.89
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
8
|
| Complexity |
62.8
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
N([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H]
|
| InChi Key |
KSMVBYPXNKCPAJ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3
|
| Chemical Name |
4-methylcyclohexan-1-amine
|
| Synonyms |
4-Methylcyclohexylamine; 6321-23-9; 4-Methylcyclohexanamine; Cyclohexanamine, 4-methyl-; p-Methylcyclohexylamine; Cyclohexylamine, 4-methyl-; EINECS 228-673-8; ...; 2523-55-9;
|
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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) |
DMSO : 100 mg/mL (883.39 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.08 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (22.08 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (22.08 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 8.8339 mL | 44.1696 mL | 88.3392 mL | |
| 5 mM | 1.7668 mL | 8.8339 mL | 17.6678 mL | |
| 10 mM | 0.8834 mL | 4.4170 mL | 8.8339 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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