ZINC03129319 (ZINC-03129319) is a novel and potent dengue virus (DENV) NS2B-NS3 protease inhibitor (extracted from patent US20150141521A1) with inhibition constants (Ki1) of 92±15 μM and Ki3 of 20±4 μM.

Physicochemical Properties

Molecular Formula	C24H14N2O6S2
Molecular Weight	490.507763385773
Exact Mass	490.029
CAS #	1777807-64-3
PubChem CID	2728815
Appearance	White to yellow solid powder
LogP	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Heavy Atom Count	34
Complexity	957
Defined Atom Stereocenter Count	2
SMILES	C1(=O)C2=C(C=CC=C2)C(=O)C21SC[C@@]1([H])N2C(=O)[C@@]2([H])CSC3(C(=O)C4=C(C3=O)C=CC=C4)N2C1=O
InChi Key	GBYAWPJNMFAKDJ-HZPDHXFCSA-N
InChi Code	InChI=1S/C24H14N2O6S2/c27-17-11-5-1-2-6-12(11)18(28)23(17)25-15(9-33-23)22(32)26-16(21(25)31)10-34-24(26)19(29)13-7-3-4-8-14(13)20(24)30/h1-8,15-16H,9-10H2/t15-,16-/m1/s1
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	DENV NS2B-NS3 protease is inhibited by ZINC03129319, with a Ki1 of 92±15 μM and a Ki3 of 20±4 μM[1].
References	[1]. SMALL-MOLECULE INHIBITORS OF DENGUE VIRUS PROTEASES. US20150141521A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~41.67 mg/mL (~84.95 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.08 mg/mL (4.24 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. 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 2: 2.08 mg/mL (4.24 mM) 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; with ultrasonication. 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 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 3: ≥ 2.08 mg/mL (4.24 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	2.0387 mL	10.1935 mL	20.3869 mL
	5 mM	0.4077 mL	2.0387 mL	4.0774 mL
	10 mM	0.2039 mL	1.0193 mL	2.0387 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.