Physicochemical Properties
| Molecular Formula | C28H54N8O7 |
| Molecular Weight | 614.78 |
| Exact Mass | 614.412 |
| CAS # | 942413-05-0 |
| Related CAS # | VKGILS-NH2 TFA;2828432-41-1 |
| PubChem CID | 90488839 |
| Appearance | White to off-white solid powder |
| LogP | 1.779 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 21 |
| Heavy Atom Count | 43 |
| Complexity | 931 |
| Defined Atom Stereocenter Count | 6 |
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)N |
| InChi Key | IYJUKRSADJIIBX-WAUHAFJUSA-N |
| InChi Code | InChI=1S/C28H54N8O7/c1-7-17(6)23(28(43)34-19(12-15(2)3)26(41)35-20(14-37)24(31)39)36-21(38)13-32-25(40)18(10-8-9-11-29)33-27(42)22(30)16(4)5/h15-20,22-23,37H,7-14,29-30H2,1-6H3,(H2,31,39)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,36,38)/t17-,18-,19-,20-,22-,23-/m0/s1 |
| Chemical Name | (2S)-6-amino-N-[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide |
| 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
| References |
[1]. Evidence That PAR-1 and PAR-2 Mediate Prostanoid-Dependent Contraction in Isolated Guinea-Pig Gallbladder. Br J Pharmacol. 2000 Oct;131(4):689-94. [2]. Proinflammatory and Proliferative Responses of Human Proximal Tubule Cells to PAR-2 Activation. Am J Physiol Renal Physiol. 2007 Nov;293(5):F1441-9. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (162.66 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 | 1.6266 mL | 8.1330 mL | 16.2660 mL | |
| 5 mM | 0.3253 mL | 1.6266 mL | 3.2532 mL | |
| 10 mM | 0.1627 mL | 0.8133 mL | 1.6266 mL |