Physicochemical Properties
| Molecular Formula | C37H41CLN4O6S |
| Molecular Weight | 705.26 |
| Exact Mass | 686.233 |
| CAS # | 217813-15-5 |
| Related CAS # | KW-8232 free base;170365-25-0 |
| PubChem CID | 9853157 |
| Appearance | White to pink solid powder |
| Boiling Point | 805.5ºC at 760 mmHg |
| Flash Point | 440.9ºC |
| Vapour Pressure | 5.44E-27mmHg at 25°C |
| LogP | 7.126 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 49 |
| Complexity | 986 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | YBHZOINCWYRXCE-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C36H37ClN4O3.CH4O3S/c1-38(2)19-24-41-31-9-5-3-7-29(31)34(33(25-11-15-27(42)16-12-25)26-13-17-28(43)18-14-26)35(41)36(44)40-22-20-39(21-23-40)32-10-6-4-8-30(32)37;1-5(2,3)4/h3-18,33,42-43H,19-24H2,1-2H3;1H3,(H,2,3,4) |
| Chemical Name | [3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone;methanesulfonic acid |
| 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
| Targets | Prostaglandin Receptor[1] |
| ln Vitro | KW-8232 has anti-osteoporotic properties. In mouse osteoblastic cells, KW-8232 decreases PGE2 biosynthesis[1]. Antiviral activity against SARS-CoV-2 (EC50 ~1.2 μM) is present in KW-8232[2]. |
| ln Vivo | Potently increasing the femoral bone mineral density (BMD) of rats' immobilized legs, KW-8232 (3, 10, 30 mg/kg, po) also modifies aberrant bone turnover brought on by immobilization. When administered at a dose of 30 mg/kg, KW-8232 significantly lowers the urinary excretion of calcium in neutered rats and significantly lowers the excretion of pyridinoline and deoxypyridionline, two indicators of bone resorption, in the urine. The reduction in prostaglandins (PGs)-stimulated bone resorption through control of PGE2 production may be the reason why KW-8232 prevents bone loss[1]. |
| Animal Protocol |
Animal/Disease Models: male SD (Sprague-Dawley) rats (5weeks old)[1]. Doses: 1, 3, 10, and 30 mg/kg. Route of Administration: Orally one time/day beginning 1 day prior to neurectomy for 28 days. Experimental Results: diminished urinary calcium excreation in the neurectomized rats only at 30 mg/kg. |
| References |
[1]. Effect of KW-8232, a novel anti-osteoporotic agent, on bone loss in sciatic neurectomized rats. Jpn J Pharmacol. 1998 Oct;78(2):241-3. [2]. A Transferable Deep Learning Approach to Fast Screen Potent Antiviral Drugs against SARS-CoV-2. bioRxiv. 2020. |
Solubility Data
| Solubility (In Vitro) | DMSO : 125 mg/mL (177.24 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (2.95 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 | 1.4179 mL | 7.0896 mL | 14.1792 mL | |
| 5 mM | 0.2836 mL | 1.4179 mL | 2.8358 mL | |
| 10 mM | 0.1418 mL | 0.7090 mL | 1.4179 mL |