Physicochemical Properties
| Molecular Formula | C20H21N5O4S |
| Molecular Weight | 427.48 |
| Exact Mass | 427.131 |
| CAS # | 861139-16-4 |
| PubChem CID | 3943763 |
| Appearance | Solid powder |
| Density | 1.4±0.1 g/cm3 |
| Index of Refraction | 1.685 |
| LogP | 3.53 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 30 |
| Complexity | 689 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | RKHSOIYWKCMPHF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H21N5O4S/c1-13-15-6-4-5-7-16(15)19-21-22-20(25(19)23-13)17-12-14(8-9-18(17)29-3)30(27,28)24(2)10-11-26/h4-9,12,26H,10-11H2,1-3H3 |
| Chemical Name | N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide |
| 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
| Targets | IC50: 0.11μM (hRSV)[1]. |
| ln Vitro | The concentration of P13 that results in a 50% reduction (IC50) in the number of RSV plaques in HEp-2 cells is 0.11 μM. The concentration of P13 that causes a 50% reduction in HEp-2 viability (CC50) is 310 μM. Be aware that the DMSO solvent may be partially to blame for some of the P13 cytotoxicity seen at 500 μM. Therefore, P13's selective index (CC50/IC50) value is 2818. It should be noted that P13 does not totally prevent the formation of RSV plaques, even at the comparatively high concentrations. Compared to plaques formed in the absence of inhibitor, these escape plaques are smaller and have a non-syncytial phenotype[1]. |
| References |
[1]. Two novel fusion inhibitors of human respiratory syncytial virus. Antiviral Res. 2010 Dec;88(3):317-24. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (233.93 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.85 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 2: ≥ 2.08 mg/mL (4.87 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 20.8 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 3: ≥ 2.08 mg/mL (4.87 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 | 2.3393 mL | 11.6965 mL | 23.3929 mL | |
| 5 mM | 0.4679 mL | 2.3393 mL | 4.6786 mL | |
| 10 mM | 0.2339 mL | 1.1696 mL | 2.3393 mL |