Physicochemical Properties
| Molecular Formula | C14H19N7O9S |
| Molecular Weight | 461.407160997391 |
| Exact Mass | 461.096 |
| CAS # | 828288-98-8 |
| PubChem CID | 11190411 |
| Appearance | White to off-white solid powder |
| LogP | -6.5 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 31 |
| Complexity | 781 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | O[C@@H]1[C@H](O)[C@@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)O[C@H]1N1C=NC2C(=NC=NC1=2)N |
| InChi Key | KMRBRMHHDAUXAY-UFIIOMENSA-N |
| InChi Code | InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1 |
| Chemical Name | (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoic acid |
| 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 | Compared to aspartate-AMP (10 nM), which is a 500-fold more effective inhibitor of mitochondrial enzymes, Asp-AMS is 35 times less competitive than human and bovine cytochrome-AspRSs (300 nM). With Ki in the nanomolar (nM) range, Asp-AMS is a potent inhibitor. The greatest inhibitory effect on mitochondrial enzymes was similarly observed with Asp-AMS. With Ki values in the nanomolar range, Asp-AMS is the most potent inhibitor and is more effective against bacterial AspRS (such as E. coli and Pseudomonas aeruginosa) than against human cytosolic AspRS [1]. |
| References |
[1]. Peculiar inhibition of human mitochondrial aspartyl-tRNA synthetase by adenylate analogs. Biochimie. 2009 May;91(5):596-603. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~216.73 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.42 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 (5.42 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 (5.42 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 | 2.1673 mL | 10.8363 mL | 21.6727 mL | |
| 5 mM | 0.4335 mL | 2.1673 mL | 4.3345 mL | |
| 10 mM | 0.2167 mL | 1.0836 mL | 2.1673 mL |