PD-1/PD-L1 Inhibitor 3 is a macrocyclic inhibitor of the PD-1/PD-L1 protein-protein interaction. It has been discovered to be a strong and focused small molecule inhibitor that prevents the interaction of programmed cell death protein 1 (PD-1) with both CD80 and its ligand protein, PD-L1. It was also discovered that PD-1/PD-L1 inhibitor 3 functions as an immunomodulator. Additionally, it was discovered that PD-1/PD-L1 Inhibitor 3 has extremely effective binding to PD-L1 and encourages the increased functional activities of T cells. As a result, the PD-1/PD-L1 inhibitor 3 could be seen as a promising therapeutic treatment for cancer and infectious diseases like hepatitis C.

Physicochemical Properties

Molecular Formula	C89H126N24O18S
Molecular Weight	1852.17
Exact Mass	1850.94
CAS #	1629654-95-0
Related CAS #	PD-1/PD-L1-IN 3 TFA
PubChem CID	123453538
Appearance	Typically exists as solid at room temperature
Density	1.4±0.1 g/cm3
Index of Refraction	1.676
LogP	-5.43
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	27
Heavy Atom Count	132
Complexity	3980
Defined Atom Stereocenter Count	0
SMILES	C([C@@H]1NC([C@@H](NC([C@@H](NC(CN(C([C@@H](NC([C@@H](NC([C@]2([H])CCCN2C([C@@H](NC([C@@H](N(C([C@@H](NC(CSC[C@H](NC([C@@H](NC([C@@H](N(C([C@@H](N(C1=O)C)CCCC)=O)C)CCCC)=O)CCCNC(N)=N)=O)C(=O)NCC(=O)N)=O)CC1C=CC=CC=1)=O)C)C)=O)CC(=O)N)=O)=O)CC1NC=NC=1)=O)CC(C)C)=O)C)=O)CC1=CNC2=CC=CC=C12)=O)CO)=O)C1=CNC2=CC=CC=C12
InChi Key	XAUDCIZFSQEZFS-UHFFFAOYSA-N
InChi Code	InChI=1S/C89H126N24O18S/c1-10-12-30-69-82(125)102-60(29-21-33-95-89(92)93)78(121)108-68(77(120)98-44-73(91)116)47-132-48-75(118)101-64(36-52-23-15-14-16-24-52)85(128)110(7)51(5)76(119)104-66(40-72(90)115)87(130)113-34-22-32-70(113)83(126)103-62(39-55-43-94-49-99-55)80(123)105-63(35-50(3)4)84(127)109(6)45-74(117)100-61(37-53-41-96-58-27-19-17-25-56(53)58)79(122)107-67(46-114)81(124)106-65(38-54-42-97-59-28-20-18-26-57(54)59)86(129)112(9)71(31-13-11-2)88(131)111(69)8/h14-20,23-28,41-43,49-51,60-71,96-97,114H,10-13,21-22,29-40,44-48H2,1-9H3,(H2,90,115)(H2,91,116)(H,94,99)(H,98,120)(H,100,117)(H,101,118)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,122)(H,108,121)(H4,92,93,95)
Chemical Name	N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
Synonyms	PD-1/PD-L1 Inhibitor 3
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 interaction (IC50 = 5.6 nM)
ln Vitro	PD-1/PD-L1 Inhibitor 3 has the power to prevent PD-L1 from interacting with PD-1 and CD80. It promotes improved T cell functional activity and has a very effective PD-L1 binding mechanism[1].
ln Vivo
Animal Protocol
References	[1] Patent, Pub. No.:WO/2014/151634.

Solubility Data

Solubility (In Vitro)	DMSO: ~100 mg/mL (~54 mM) Water: <1 mg/mL Ethanol: ~100 mg/mL (~54 mM)
Solubility (In Vivo)	(Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	0.5399 mL	2.6995 mL	5.3991 mL
	5 mM	0.1080 mL	0.5399 mL	1.0798 mL
	10 mM	0.0540 mL	0.2700 mL	0.5399 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.