 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C13H5F3N4O5 |
| Molecular Weight | 354.197812795639 |
| Exact Mass | 354.021 |
| CAS # | 685121-45-3 |
| PubChem CID | 2726228 |
| Appearance | White to yellow solid powder |
| LogP | 1.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 25 |
| Complexity | 750 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC(C1=C(C#N)C(NC(C2C=CC=C(C=2)[N+](=O)[O-])=C1[N+](=O)[O-])=O)(F)F |
| InChi Key | OJRLTEJFYMZKQB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H5F3N4O5/c14-13(15,16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4H,(H,18,21) |
| Chemical Name | 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile |
| 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) |
Biological Activity
| ln Vitro | In vitro aggregation of wild-type α-synuclein and its well-known mutations A30P and H50Q is greatly reduced in a substoichiometric molar ratio by SynuClean-D. In protein-misfolding cyclic amplification tests, SynuClean-D inhibits fibril propagation and reduces the amount of mature α-synuclein fibrils. According to computational research, SynuClean-D can bind to cavities in mature α-synuclein fibrils and does indeed exhibit a substantial fibril disaggregation activity[1]. |
| ln Vivo | Two Caenorhabditis elegans models of Parkinson's disease (PD) that express α-synuclein in either muscle or dopaminergic neurons show a significant reduction in α-synuclein toxicity after treatment with SynuClean-D. In worms treated with SynuClean-D, there is a reduction in α-synuclein aggregation in the muscle and a corresponding recovery of motility. What's more, this substance can prevent α-synuclein-induced degeneration in dopaminergic neurons[1]. |
| References |
[1]. Small molecule inhibits α-synuclein aggregation, disrupts amyloid fibrils, and prevents degeneration of dopaminergic neurons. Proc Natl Acad Sci U S A. 2018 Oct 9;115(41):10481-10486. |
Solubility Data
| Solubility (In Vitro) | DMSO: 83.33 mg/mL (235.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.87 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 20.8 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: ≥ 2.08 mg/mL (5.87 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 20.8 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8233 mL | 14.1163 mL | 28.2326 mL | |
| 5 mM | 0.5647 mL | 2.8233 mL | 5.6465 mL | |
| 10 mM | 0.2823 mL | 1.4116 mL | 2.8233 mL |