Physicochemical Properties
| Molecular Formula | C31H45N7O4 |
| Molecular Weight | 579.73 |
| Exact Mass | 579.353 |
| CAS # | 2467731-88-8 |
| PubChem CID | 154618162 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 3.1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 42 |
| Complexity | 909 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | N1(C)C(C(N[C@@H](C2CCCCCC2)C(NC2=CC=C(C[C@@H](NC(=O)CC)C(N3CCN(C)CC3)=O)C=C2)=O)=O)=CC=N1 |
| InChi Key | IIGKTWLHJSIYEK-NAKRPHOHSA-N |
| InChi Code | InChI=1S/C31H45N7O4/c1-4-27(39)34-25(31(42)38-19-17-36(2)18-20-38)21-22-11-13-24(14-12-22)33-30(41)28(23-9-7-5-6-8-10-23)35-29(40)26-15-16-32-37(26)3/h11-16,23,25,28H,4-10,17-21H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)/t25-,28+/m1/s1 |
| Chemical Name | N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide |
| 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 |
| 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 | IL-17 |
| References |
[1]. IL-17 Ligands And Uses Thereof. US20200247785A1. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (172.49 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.31 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 (4.31 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7249 mL | 8.6247 mL | 17.2494 mL | |
| 5 mM | 0.3450 mL | 1.7249 mL | 3.4499 mL | |
| 10 mM | 0.1725 mL | 0.8625 mL | 1.7249 mL |