Physicochemical Properties
| Molecular Formula | CH4 |
| Molecular Weight | 16.0424604415894 |
| Exact Mass | 308.077 |
| CAS # | 202057-76-9 |
| PubChem CID | 54686843 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 489.4±45.0 °C at 760 mmHg |
| Flash Point | 249.8±28.7 °C |
| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
| Index of Refraction | 1.562 |
| LogP | 3.49 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 22 |
| Complexity | 540 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C#CCC/C(O)=C(C#N)/C(NC1=CC=C(C(F)(F)F)C=C1)=O |
| InChi Key | IRELROQHIPLASX-SEYXRHQNSA-N |
| InChi Code | InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/b13-12- |
| Chemical Name | (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide |
| 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 Vivo | There were dose-related differential effects in rats treated with Manitimus: group 4 (Manitimus 5 mg/kg) had a mean survival of 15.7 days, while group 5 (Manitimus 10 mg/kg) had a mean survival of 19.1 days. Group 1's average survival duration was 25.4 days. 6 (50 mg/kg of manolimus) [1]. Comparing manitimus (15 mg/kg, p.o.) to control rats, the former resulted in a substantial decrease in neointimal area and percent stenosis, while the latter reduced the effects of CMV infection and increased intimal and medial cross-sectional area and medial wall thickness. graft [2]. |
| References |
[1]. The new malononitrilamide immunosuppressant FK778 prolongs corneal allograft survival in the rat keratoplasty model. Eye (Lond). 2007 Dec;21(12):1516-23. Epub 2007 Mar 30. [2]. FK778 attenuates cytomegalovirus-enhanced vein graft intimal hyperplasia in a rat model. Intervirology. 2009;52(4):189-95. |
| Additional Infomation |
FK778, a novel compound with multiple mechanisms of action, is efficacious, well tolerated and safe in kidney transplant patients, potentially offering a breakthrough in immunosuppressive therapy. Drug Indication Investigated for use/treatment in immunosuppressive and transplant (rejection). Mechanism of Action FK778 exerts its immunosuppressive activity at the molecular level via the suppression of de-novo pyrimidine biosynthesis, inhibiting the action of dihydroorotate dehydrogenase, an enzyme critical in the process, and consequently inhibiting cell proliferation. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~811.00 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6.25 mg/mL (20.28 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 62.5 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: ≥ 6.25 mg/mL (20.28 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 62.5 mg/mL clear DMSO stock solution to 900 μL corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 62.3441 mL | 311.7207 mL | 623.4414 mL | |
| 5 mM | 12.4688 mL | 62.3441 mL | 124.6883 mL | |
| 10 mM | 6.2344 mL | 31.1721 mL | 62.3441 mL |