PD-L1-IN-1 is a potent PD-L1 inhibitor (antagonist) with IC50 of 115 nM. PD-L1-IN-1 strongly binds to PD-L1 protein and stimulates PD-L1 protein in the co-culture of PD-L1-expressing cancer cells (PC9 and HCC827 cells) and peripheral blood mononuclear cells, enhancing the latter's Anti-tumor immune activity. PD-L1-IN-1 significantly increased interferon gamma release and apoptosis induction in cancer cells and was less cytotoxic to healthy cells.

Physicochemical Properties

Molecular Formula	C21H23N5O2
Molecular Weight	377.439624071121
Exact Mass	377.185
CAS #	2767424-13-3
PubChem CID	163323831
Appearance	Light yellow to yellow solid powder
LogP	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	28
Complexity	472
Defined Atom Stereocenter Count	0
InChi Key	LGWZTWZGNYPECF-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H23N5O2/c1-15-18(9-6-10-19(15)17-7-4-3-5-8-17)13-28-21-25-14-24-20(26-21)23-12-11-22-16(2)27/h3-10,14H,11-13H2,1-2H3,(H,22,27)(H,23,24,25,26)
Chemical Name	N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]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
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]. Interfering with the Tumor-Immune Interface: Making Way for Triazine-Based Small Molecules as Novel PD-L1 Inhibitors. J Med Chem. 2021;64(21):16020-16045.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (331.18 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.51 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 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 (5.51 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.6494 mL	13.2471 mL	26.4943 mL
	5 mM	0.5299 mL	2.6494 mL	5.2989 mL
	10 mM	0.2649 mL	1.3247 mL	2.6494 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.