LabMol-319 is a potent Zika virus (ZIKV) NS5 RdRp inhibitor (antagonist) with IC50 of 1.6 μM. LabMol-319 is an antiviral active molecule.

Physicochemical Properties

Molecular Formula	C22H16N2O5
Molecular Weight	388.372845649719
Exact Mass	388.105
CAS #	381188-63-2
PubChem CID	1255872
Appearance	Light yellow to yellow solid powder
LogP	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	29
Complexity	645
Defined Atom Stereocenter Count	0
SMILES	C(OC)(=O)C1=CC=CC(N2C(=O)C3=C(C2=O)C=CC(OC2=CC=C(N)C=C2)=C3)=C1
InChi Key	RSNZUSAICBITNA-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H16N2O5/c1-28-22(27)13-3-2-4-15(11-13)24-20(25)18-10-9-17(12-19(18)21(24)26)29-16-7-5-14(23)6-8-16/h2-12H,23H2,1H3
Chemical Name	methyl 3-[5-(4-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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	At a dose of 20 μM, LabMol-319 exhibits 98% inhibition of NS5 RdRp activity [1].
References	[1]. Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika. J Chem Inf Model. 2022 Dec 26;62(24):6825-6843.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (257.49 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.44 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 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.5749 mL	12.8743 mL	25.7486 mL
	5 mM	0.5150 mL	2.5749 mL	5.1497 mL
	10 mM	0.2575 mL	1.2874 mL	2.5749 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.