Physicochemical Properties
| Molecular Formula | C34H46N6O6S |
| Molecular Weight | 666.83 |
| Exact Mass | 666.319 |
| CAS # | 2166487-23-4 |
| PubChem CID | 162641741 |
| Appearance | White to off-white solid powder |
| LogP | 4.1 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 47 |
| Complexity | 1010 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C(C1=CNC2=CC=CC=C12)[C@@H](C(=O)NC(C)C)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)OCC)NC(=O)OCC1C=CC=CC=1 |
| InChi Key | DCENHWUVADDCEN-VMPREFPWSA-N |
| InChi Code | InChI=1S/C34H46N6O6S/c1-4-45-30(41)17-19-36-33(47)35-18-11-10-16-28(40-34(44)46-22-24-12-6-5-7-13-24)31(42)39-29(32(43)38-23(2)3)20-25-21-37-27-15-9-8-14-26(25)27/h5-9,12-15,21,23,28-29,37H,4,10-11,16-20,22H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)(H2,35,36,47)/t28-,29-/m0/s1 |
| Chemical Name | ethyl 3-[[(5S)-6-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamothioylamino]propanoate |
| 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
| Targets | SIRT5 40 nM (Ki) |
| References |
[1]. Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight. Angew Chem Int Ed Engl. 2017;56(47):14836-14841. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (149.96 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.75 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 (3.75 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 (3.75 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 | 1.4996 mL | 7.4982 mL | 14.9963 mL | |
| 5 mM | 0.2999 mL | 1.4996 mL | 2.9993 mL | |
| 10 mM | 0.1500 mL | 0.7498 mL | 1.4996 mL |