NLRP3-IN-13 (referred to as compound C77 in the patent) is a potent and specific NLRP3 inhibitor (IC50= 2.1 μM). NLRP3-IN-13 inhibits the NLRP3 and NLRC4 inflammasome and inhibits NLRP3-mediated IL-1β production. NLRP3-IN-13 also inhibits NLRP3 ATPase activity. NLRP3-IN-13 may be utilized in the study of neuroinflammatory diseases.

Physicochemical Properties

Molecular Formula	C19H15N3O3S
Molecular Weight	365.405702829361
Exact Mass	365.083
CAS #	1704638-35-6
PubChem CID	86265099
Appearance	Off-white to light yellow solid powder
LogP	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	26
Complexity	532
Defined Atom Stereocenter Count	0
SMILES	C(NCC1=CC(C2C=CSC=2)=CN=C1)(=O)CN1C2=CC=CC=C2OC1=O
InChi Key	HUHGLJIKNHWNBN-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H15N3O3S/c23-18(11-22-16-3-1-2-4-17(16)25-19(22)24)21-9-13-7-15(10-20-8-13)14-5-6-26-12-14/h1-8,10,12H,9,11H2,(H,21,23)
Chemical Name	2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(5-thiophen-3-ylpyridin-3-yl)methyl]acetamide
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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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

Targets	NLRP3
References	[1]. Benzoxazolones as inhibitors of inflammasomes and their preparation. Patent. WO2022187804.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (136.83 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.84 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 (6.84 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	2.7367 mL	13.6833 mL	27.3665 mL
	5 mM	0.5473 mL	2.7367 mL	5.4733 mL
	10 mM	0.2737 mL	1.3683 mL	2.7367 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.