NS2B/NS3-IN-3 HCl is an inhibitor (blocker/antagonist) of Flavivirus NS2B-NS3 protease.

Physicochemical Properties

Molecular Formula	C19H22CLN3O2
Molecular Weight	359.849883556366
Exact Mass	359.14
CAS #	2832876-91-0
Related CAS #	NS2B/NS3-IN-3;2832876-90-9
PubChem CID	169450567
Appearance	Orange to red solid powder
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	25
Complexity	438
Defined Atom Stereocenter Count	0
InChi Key	ILKRKFAPUXCGDZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H21N3O2.ClH/c23-19(21-11-13-3-6-20-7-4-13)18-10-15-2-1-14(9-17(15)22-18)16-5-8-24-12-16;/h1-2,5,8-10,12-13,20,22H,3-4,6-7,11H2,(H,21,23);1H
Chemical Name	6-(furan-3-yl)-N-(piperidin-4-ylmethyl)-1H-indole-2-carboxamide;hydrochloride
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	NS2B/NS3-IN-3 hydrochloride (Compd 66): with an EC68 value of 1-3 μM, it has potent antiviral activity against Zika virus cellular reproduction in cells.
References	[1]. Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease. Eur J Med Chem. 2021 Dec 5;225:113767.

Solubility Data

Solubility (In Vitro)

DMSO : ~10 mg/mL (~27.79 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (2.78 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (2.78 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 10.0 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	2.7789 mL	13.8947 mL	27.7894 mL
	5 mM	0.5558 mL	2.7789 mL	5.5579 mL
	10 mM	0.2779 mL	1.3895 mL	2.7789 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.