NS2B/NS3-IN-3 (Compd 66) is an inhibitor (blocker/antagonist) of the Flavivirus NS2B-NS3 protease.

Physicochemical Properties

Molecular Formula	C19H21N3O2
Molecular Weight	323.388944387436
Exact Mass	323.163
CAS #	2832876-90-9
Related CAS #	NS2B/NS3-IN-3 hydrochloride;2832876-91-0
PubChem CID	163409029
Appearance	Light yellow to yellow solid powder
LogP	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	24
Complexity	438
Defined Atom Stereocenter Count	0
InChi Key	WTTOXJPIYYZQSP-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H21N3O2/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)
Chemical Name	6-(furan-3-yl)-N-(piperidin-4-ylmethyl)-1H-indole-2-carboxamide
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	In cells with EC68 values of 1-3 μM, NS2B/NS3-IN-3 (Compd 66) demonstrates potent antiviral action against the cellular reproduction of the Zika virus[1].
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: 65 mg/mL (201.00 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 3 mg/mL (9.28 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 30.0 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.0922 mL	15.4612 mL	30.9224 mL
	5 mM	0.6184 mL	3.0922 mL	6.1845 mL
	10 mM	0.3092 mL	1.5461 mL	3.0922 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.