Physicochemical Properties
| Molecular Formula | C26H36NO4S-.K+ |
| Molecular Weight | 497.73164 |
| Exact Mass | 497.2 |
| CAS # | 1200133-34-1 |
| PubChem CID | 11963194 |
| Appearance | White to off-white solid powder |
| LogP | 5.185 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 32 |
| Complexity | 694 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | RYXIBQLRUHDYEE-UHFFFAOYSA-M |
| InChi Code | InChI=1S/C26H37NO4S.K/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18;/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30);/q;+1/p-1 |
| Chemical Name | potassium;5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate |
| 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
| References |
[1]. New therapeutic strategies in\nHCV: polymerase inhibitors. Liver International. 2013,33(s1): 85-92 [2]. Hepatitis C RNA-dependent RNA polymerase inhibitors: A\nreview of structure-activity and resistance relationships; different\nscaffolds and mutations. Bioorganic & Medicinal Chemistry. 2012, 20\n(10): 3150-3161. [3]. Recent advances in drug\ndiscovery of benzothiadiazine and related analogs as HCV NS5B polymerase\ninhibitors. Bioorganic & Medicinal Chemistry. 2011, 19(16):\n4690-4703 [4]. Recent advances in the development of NS5B polymerase\ninhibitors for the treatment of hepatitis C virus infection.\nInformahealthcare. 2009, 19(2): 145-164 [5]. Safety,Tolerability and Pharmacokinetics of Multiple Ascending Doses of VCH 916 in Subjects With Chronic Hep C Infection |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~200.91 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.02 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 (5.02 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 | 2.0091 mL | 10.0456 mL | 20.0912 mL | |
| 5 mM | 0.4018 mL | 2.0091 mL | 4.0182 mL | |
| 10 mM | 0.2009 mL | 1.0046 mL | 2.0091 mL |