Physicochemical Properties
Molecular Formula | C26H22CLF3N2O6S |
Molecular Weight | 582.975895404816 |
Exact Mass | 582.083 |
CAS # | 2043343-94-6 |
PubChem CID | 122697854 |
Appearance | White to off-white solid powder |
LogP | 6.1 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 10 |
Rotatable Bond Count | 9 |
Heavy Atom Count | 39 |
Complexity | 951 |
Defined Atom Stereocenter Count | 0 |
InChi Key | QNOPDDHSGQQLCV-UHFFFAOYSA-N |
InChi Code | InChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3 |
Chemical Name | 2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone |
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
References |
[1]. Safety, tolerability and pharmacokinetics of JNJ-1802, a pan-serotype dengue direct antiviral small molecule, in a Phase 1, double-blind, randomized, dose-escalation study in healthy volunteers. Clin Infect Dis. 2023 May 10:ciad284. [2]. Blocking NS3-NS4B interaction inhibits dengue virus in non-human primates. Nature. 2023 Mar;615(7953):678-686. [3]. Modelling the impact of JNJ-1802, a first-in-class dengue inhibitor blocking the NS3-NS4B interaction, on in-vitro DENV-2 dynamics. PLoS Comput Biol. 2023 Dec 6;19(12):e1011662. |
Solubility Data
Solubility (In Vitro) | DMSO: 100 mg/mL (171.53 mM) |
Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.29 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 (4.29 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 | 1.7153 mL | 8.5766 mL | 17.1532 mL | |
5 mM | 0.3431 mL | 1.7153 mL | 3.4306 mL | |
10 mM | 0.1715 mL | 0.8577 mL | 1.7153 mL |