 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C24H35CLN6O9 |
| Molecular Weight | 587.022505044937 |
| Exact Mass | 586.215 |
| CAS # | 403848-57-7 |
| PubChem CID | 16760347 |
| Appearance | White to off-white solid powder |
| LogP | -0.7 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 18 |
| Heavy Atom Count | 40 |
| Complexity | 948 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | ClCC([C@H](CC(=O)O)NC([C@H](CC1=CN=CN1)NC([C@H](CCC(=O)O)NC([C@H](CC(C)C)NC(C)=O)=O)=O)=O)=O |
| InChi Key | JSRLQUNMFYXVQD-XSLAGTTESA-N |
| InChi Code | InChI=1S/C24H35ClN6O9/c1-12(2)6-17(28-13(3)32)23(39)29-15(4-5-20(34)35)22(38)31-18(7-14-10-26-11-27-14)24(40)30-16(8-21(36)37)19(33)9-25/h10-12,15-18H,4-9H2,1-3H3,(H,26,27)(H,28,32)(H,29,39)(H,30,40)(H,31,38)(H,34,35)(H,36,37)/t15-,16-,17-,18-/m0/s1 |
| Chemical Name | (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-4-chloro-3-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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
| Targets | Caspase-9 |
| ln Vitro | Catapase-9 Inhibitor III (0.07-0.105 μM; perfusion 10 min) markedly reduced the release of lactate dehydrogenase and creatine kinase in coronary wastewater, the apoptosis index, and the rise in infarct size in isolated rat hearts caused by I/R[1]. MMP-2-induced troponin I hydrolysis is inhibited by Caspase-9 Inhibitor III (30 μM) [2]. |
| References |
[1]. Protective effects of caspase-9 and poly(ADP-ribose) polymerase inhibitors on ischemia-reperfusion-induced myocardial injury. Arch Pharm Res. 2009 Jul;32(7):1037-43. [2]. Inhibitory effects of caspase inhibitors on the activity of matrix metalloproteinase-2. Biochem Pharmacol. 2013 Aug 15;86(4):469-75. |
Solubility Data
| Solubility (In Vitro) | DMSO : 125 mg/mL (212.94 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.54 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 (3.54 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (3.54 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 20.8 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 | 1.7035 mL | 8.5176 mL | 17.0352 mL | |
| 5 mM | 0.3407 mL | 1.7035 mL | 3.4070 mL | |
| 10 mM | 0.1704 mL | 0.8518 mL | 1.7035 mL |