Physicochemical Properties
| Molecular Formula | C21H29N4O8SBR.HCL |
| Molecular Weight | 613.9069 |
| Exact Mass | 612.066 |
| CAS # | 221174-33-0 |
| Related CAS # | Glyoxalase I inhibitor free base;174568-92-4 |
| PubChem CID | 66577013 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 4.515 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 16 |
| Heavy Atom Count | 36 |
| Complexity | 736 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | CCOC(=O)CNC(=O)[C@H](CSC(=O)N(C1=CC=C(C=C1)Br)O)NC(=O)CC[C@@H](C(=O)OCC)N.Cl |
| InChi Key | HFQRZRCYYQCUIG-MOGJOVFKSA-N |
| InChi Code | InChI=1S/C21H29BrN4O8S.ClH/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14;/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27);1H/t15-,16-;/m0./s1 |
| Chemical Name | ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride |
| 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: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 37 mg/mL (~60.27 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.07 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 (4.07 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 (4.07 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 | 1.6289 mL | 8.1445 mL | 16.2890 mL | |
| 5 mM | 0.3258 mL | 1.6289 mL | 3.2578 mL | |
| 10 mM | 0.1629 mL | 0.8145 mL | 1.6289 mL |