Physicochemical Properties
| Molecular Formula | C18H26N2O2 |
| Molecular Weight | 302.418 |
| Exact Mass | 302.199 |
| Elemental Analysis | C, 71.49; H, 8.67; N, 9.26; O, 10.58 |
| CAS # | 566914-00-9 |
| PubChem CID | 10447660 |
| Appearance | Colorless to light yellow a solution in ethanol (100mg/mL) |
| LogP | 2.711 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 22 |
| Complexity | 369 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC([C@H](NC(CCC1=CC=CC=C1)=O)C(N2CCCC2)=O)C |
| InChi Key | DAZSWUUAFHBCGE-KRWDZBQOSA-N |
| InChi Code | InChI=1S/C18H26N2O2/c1-14(2)17(18(22)20-12-6-7-13-20)19-16(21)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,17H,6-7,10-13H2,1-2H3,(H,19,21)/t17-/m0/s1 |
| Chemical Name | N-[(1S)-2-methyl-1-(1-pyrrolidinylcarbonyl)propyl]-benzenepropanamide |
| Synonyms | TLR1IL-1R Antagonist |
| 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
| ln Vitro | In EL4 thymoma cells and freshly separated murine lymphocytes, TLR1 suppresses IL-1β-induced activation of mitogen-activated protein kinase p38 in a concentration-dependent manner [1]. |
| ln Vivo | The mouse MyD88 and IL-1RI interaction in the TIR domain is disrupted by TLR1. When IL-1β (200 mg/kg) is injected intraperitoneally, TLR1 can greatly reduce the fever that results [1]. |
| References |
[1]. A low molecular weight mimic of the Toll/IL-1 receptor/resistance domain inhibits IL-1 receptor-mediated responses. Proc Natl Acad Sci U S A. 2003 Jun 24;100(13):7971-6. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~330.68 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.27 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 (8.27 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 (8.27 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 | 3.3067 mL | 16.5333 mL | 33.0666 mL | |
| 5 mM | 0.6613 mL | 3.3067 mL | 6.6133 mL | |
| 10 mM | 0.3307 mL | 1.6533 mL | 3.3067 mL |