CXCR2 antagonist 2 is a potent CXCR2 antagonist for cancer immune research with IC50 of 95 nM.

Physicochemical Properties

Molecular Formula	C17H17FN2O4S
Molecular Weight	364.391286611557
Exact Mass	364.089
CAS #	2647464-91-1
PubChem CID	156433436
Appearance	Off-white to light yellow solid powder
LogP	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	25
Complexity	594
Defined Atom Stereocenter Count	0
SMILES	N(C1=CC=C2C(=C1O)S(=O)(=O)CCC2)C(NC1=CC=CC(F)=C1C)=O
InChi Key	SBTIRQPCNMRDMN-UHFFFAOYSA-N
InChi Code	InChI=1S/C17H17FN2O4S/c1-10-12(18)5-2-6-13(10)19-17(22)20-14-8-7-11-4-3-9-25(23,24)16(11)15(14)21/h2,5-8,21H,3-4,9H2,1H3,(H2,19,20,22)
Chemical Name	1-(3-fluoro-2-methylphenyl)-3-(8-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)urea
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

References

[1]. Discovery of Benzocyclic Sulfone Derivatives as Potent CXCR2 Antagonists for Cancer Immunotherapy. J Med Chem. 2021 Nov 25;64(22):16626-16640.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~274.43 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.86 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	2.7443 mL	13.7216 mL	27.4431 mL
	5 mM	0.5489 mL	2.7443 mL	5.4886 mL
	10 mM	0.2744 mL	1.3722 mL	2.7443 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.