Physicochemical Properties
| Molecular Formula | C15H15F5N4O2S |
| Molecular Weight | 410.36221909523 |
| Exact Mass | 410.083 |
| CAS # | 2642162-06-7 |
| PubChem CID | 162641702 |
| Appearance | White to light yellow solid powder |
| LogP | 2.9 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 27 |
| Complexity | 491 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | S1C(CC2C=C(C=C(C=2)F)F)=NN=C1NC(N(CC)C[C@H](C(F)(F)F)O)=O |
| InChi Key | QJCRGWUNWPWJCQ-LLVKDONJSA-N |
| InChi Code | InChI=1S/C15H15F5N4O2S/c1-2-24(7-11(25)15(18,19)20)14(26)21-13-23-22-12(27-13)5-8-3-9(16)6-10(17)4-8/h3-4,6,11,25H,2,5,7H2,1H3,(H,21,23,26)/t11-/m1/s1 |
| Chemical Name | 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea |
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | MrgprX2[1] |
| ln Vitro | A member of the Mas-related gene family, MRGPRX2 has been shown to express itself in mast cells, sensory neurons, and, more recently, keratinocytes. Adipose tissue, the esophagus, the bladder, the lung, and the skin contain the highest levels of MRGPRX2 mRNA. Mast cell degranulation and consequent pseudoallergic responses are caused by activation of MRGPRX2 [2]. |
| References |
[1]. MrgprX2 ANTAGONISTS AND USES THEREOF. WO2021092264A1. [2]. Mas-Related G Protein-Coupled Receptor-X2 (MRGPRX2) in Drug Hypersensitivity Reactions. Front Immunol. 2018 Dec 20;9:3027. |
Solubility Data
| Solubility (In Vitro) | DMSO: 66.67 mg/mL (162.47 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.09 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 (6.09 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 (6.09 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 | 2.4369 mL | 12.1844 mL | 24.3688 mL | |
| 5 mM | 0.4874 mL | 2.4369 mL | 4.8738 mL | |
| 10 mM | 0.2437 mL | 1.2184 mL | 2.4369 mL |