PD-1/PD-L1-IN-23 is a potent, orally bioactive PD-1/PD-L1 PPI inhibitor. PD-1/PD-L1-IN-23 is the ester precursor of L7. L7 is a benzo[c][1,2,5]oxadiazole analogue that has been biologically evaluated as an inhibitor (blocker/antagonist) of PD-L1. PD-1/PD-L1-IN-23 showed significant anti-tumor effects in syngeneic and PD-L1 humanized mouse tumor models.

Physicochemical Properties

Molecular Formula	C32H30BRCL2N3O6
Molecular Weight	703.41
Exact Mass	701.069
CAS #	2597056-04-5
PubChem CID	164185614
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Heavy Atom Count	44
Complexity	856
Defined Atom Stereocenter Count	1
SMILES	O(C1C=C(OCC2C=CC=C(C3C=CC=CC=3)C=2Br)C(Cl)=CC=1CN[C@H](CO)C(=O)OCC)CC1C=CC2=NON=C2C=1.Cl
InChi Key	RDOKDKCLEBIFLB-LNLSOMNWSA-N
InChi Code	InChI=1S/C32H29BrClN3O6.ClH/c1-2-40-32(39)28(17-38)35-16-23-14-25(34)30(15-29(23)41-18-20-11-12-26-27(13-20)37-43-36-26)42-19-22-9-6-10-24(31(22)33)21-7-4-3-5-8-21;/h3-15,28,35,38H,2,16-19H2,1H3;1H/t28-;/m1./s1
Chemical Name	ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[(2-bromo-3-phenylphenyl)methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoate;hydrochloride
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

Targets	PD-1/PD-L1[1]
References	[1]. Syntheses, Biological Evaluations, and Mechanistic Studies of Benzo[c][1,2,5]oxadiazole Derivatives as Potent PD-L1 Inhibitors with In Vivo Antitumor Activity. J Med Chem. 2021;64(12):8391-8409.

Solubility Data

Solubility (In Vitro)

DMSO: 250 mg/mL (355.41 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (2.96 mM) (saturation unknown) 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. 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 2: ≥ 2.08 mg/mL (2.96 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	1.4216 mL	7.1082 mL	14.2165 mL
	5 mM	0.2843 mL	1.4216 mL	2.8433 mL
	10 mM	0.1422 mL	0.7108 mL	1.4216 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.