Physicochemical Properties
| Molecular Formula | C20H28N6O |
| Molecular Weight | 368.4759 |
| Exact Mass | 368.232 |
| CAS # | 866893-90-5 |
| PubChem CID | 5289296 |
| Appearance | White to off-white solid powder |
| LogP | 3.299 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 27 |
| Complexity | 444 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC[C@H](CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C |
| InChi Key | YPYWONAECUVKHY-MRXNPFEDSA-N |
| InChi Code | InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 |
| Chemical Name | (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol |
| 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 N2a cells, primary neurons, and brain lysates, Aftin-4 specifically and effectively raises Aβ1-42 with an EC50 value of about 30 μM [1]. |
| ln Vivo | Aftin-4 raises Aβ1-42 levels in mice and causes a fast onset of long-lasting toxicity that strongly resembles Alzheimer's disease (AD). The animals were killed between three and fourteen days after injecting varying doses of Aftin-4 (3 to 20 nmol/mouse) into the lateral ventricle. Using a mouse ELISA technique, the amount of Aβ1-42 or Aβ1-40 in the dissected hippocampus was determined. In a dose-dependent manner, Aftin-4 raises the content of Aβ1-42 to a maximum of +216% at the highest studied dose [1]. |
| References |
[1]. Brain toxicity and inflammation induced in vivo in mice by the amyloid-β forty-two inducer aftin-4, a roscovitine derivative. J Alzheimers Dis. 2015;44(2):507-24. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 100 mg/mL (~271.39 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.78 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 (6.78 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.78 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 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 | 2.7139 mL | 13.5693 mL | 27.1385 mL | |
| 5 mM | 0.5428 mL | 2.7139 mL | 5.4277 mL | |
| 10 mM | 0.2714 mL | 1.3569 mL | 2.7139 mL |