Physicochemical Properties
| Molecular Formula | C12H13CLN4S |
| Molecular Weight | 280.776419401169 |
| Exact Mass | 280.05 |
| Elemental Analysis | C, 51.33; H, 4.67; Cl, 12.63; N, 19.95; S, 11.42 |
| CAS # | 1252362-53-0 |
| Related CAS # | 1252362-53-0; |
| PubChem CID | 47279808 |
| Appearance | White to off-white solid powder |
| LogP | 3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 18 |
| Complexity | 289 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | PDWZXKSZLRVSEH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16) |
| Chemical Name | 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine |
| Synonyms | LRE1, T15787; T-15787; T 15787; |
| 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 | Through a distinct allosteric mechanism, LRE1 binds to the bicarbonate activator binding site and inhibits soluble adenylyl cyclase (sAC) [1]. By blocking sAC-dependent activities in physiological and cellular systems, LRE1 (0.5-100 μM, 60 min) makes it easier to explore the functions of sAC in the septum and Manchester [1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: Mouse Tail Sperm Tested Concentrations: 0.5-100 μM Incubation Duration: 60 minutes Experimental Results: LRE1 inhibits sAC-dependent sperm capacitation [1]. |
| References |
[1]. Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase. Nat Chem Biol. 2016 Oct;12(10):838-44. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~445.19 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (7.41 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 2: ≥ 2.08 mg/mL (7.41 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 | 3.5615 mL | 17.8075 mL | 35.6151 mL | |
| 5 mM | 0.7123 mL | 3.5615 mL | 7.1230 mL | |
| 10 mM | 0.3562 mL | 1.7808 mL | 3.5615 mL |