| 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 appears as a colorless viscous oily liquid with almost no odor. Contact with the skin, eyes and mucous membranes causes severe chemical burns. Toxic by skin absorption. Toxic ammonia and nitrogen oxides may be released upon exposure to fire.
4-Methylcyclohexylamine is an amine. Chagas disease, caused by the parasite Trypanosoma cruzi, affects millions of people in South America. The current treatments are limited, have severe side effects, and are only partially effective. Drug repositioning, defined as finding new indications for already approved drugs, has the potential to provide new therapeutic options for Chagas. In this work, we conducted a structure-based drug repositioning approach with over 130,000 3D protein structures to identify drugs that bind therapeutic Chagas targets and thus represent potential new Chagas treatments. The screening yielded over 500 molecules as hits, out of which 38 drugs were prioritized following a rigorous filtering process. About half of the latter were already known to have trypanocidal activity, while the others are novel to Chagas disease. Three of the new drug candidates-ciprofloxacin, naproxen, and folic acid-showed a growth inhibitory activity in the micromolar range when tested ex vivo on T. cruzi trypomastigotes, validating the prediction. We show that our drug repositioning approach is able to pinpoint relevant drug candidates at a fraction of the time and cost of a conventional screening. Furthermore, our results demonstrate the power and potential of structure-based drug repositioning in the context of neglected tropical diseases where the pharmaceutical industry has little financial interest in the development of new drugs.[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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