Physicochemical Properties
| Molecular Formula | C31H39N4O9F |
| Molecular Weight | 630.66116 |
| Exact Mass | 630.27 |
| CAS # | 210344-97-1 |
| PubChem CID | 644196 |
| Appearance | White to off-white solid powder |
| LogP | 1.9 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 18 |
| Heavy Atom Count | 45 |
| Complexity | 1010 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | CC([C@H](NC([C@@H](NC(OCC1=CC=CC=C1)=O)CC2=CC=C(O)C=C2)=O)C(N[C@H](C(N[C@H](C(CF)=O)CC(OC)=O)=O)C)=O)C |
| InChi Key | MVPQJUFFTWWKBT-LBDWYMBGSA-N |
| InChi Code | InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)/t19-,23-,24-,27-/m0/s1 |
| Chemical Name | methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxopentanoate |
| 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, 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
| ln Vitro | Z-YVAD-FMK (100 μM; 24 hours) considerably reduces butyrate's ability to suppress the development of Caco-2 cells [1]. On HepG2 and BEL-7402 cells, Z-YVAD-FMK (20 μM; 1 hour before; 24 hours) divides III-10. On HepG2 cells, Z-VAD-FMK lowers fluorescence from 19.88% to 8.34%. while lowering BEL-7402 cells' cell fluorescence from 17.56% to 11. |
| Cell Assay |
Cell viability assay [1] Cell Types: Caco-2 cells Tested Concentrations: 0-100 μM Incubation Duration: 24 hrs (hours) Experimental Results: Inhibition of Caco-2 cell growth. 98%[4]. Apoptosis analysis [1] Cell Types: BEL-7402 and HepG2 Cell Tested Concentrations: 20 μM Incubation Duration: First 1 hour; 24 hrs (hours) Experimental Results: Induced cells to undergo caspase-dependent apoptosis. |
| References |
[1]. Aluminum hydroxide adjuvants activate caspase-1 and induce IL-1beta and IL-18 release.J Immunol. 2007 Apr 15;178(8):5271-6. [2]. Different molecular events account for butyrate-induced apoptosis in two human colon cancer cell lines.J Nutr. 2002 Jul;132(7):1812-8. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~198.21 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.30 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 (3.30 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 (3.30 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 | 1.5856 mL | 7.9282 mL | 15.8564 mL | |
| 5 mM | 0.3171 mL | 1.5856 mL | 3.1713 mL | |
| 10 mM | 0.1586 mL | 0.7928 mL | 1.5856 mL |