PD-1/PD-L1 Inhibitor 3

Alias: PD-1/PD-L1 Inhibitor 3

Cat No.:V2653 Purity: ≥98%

COA Product Data Instructions for use SDS

PD-1/PD-L1 Inhibitor 3 is a macrocyclic inhibitor of PD-1/PD-L1 protein-protein interaction.

PD-1/PD-L1 Inhibitor 3 Chemical Structure CAS No.: 1629654-95-0
Product category: Mdm2

This product is for research use only, not for human use. We do not sell to patients.

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Cell 2020,183:1202-1218.e25.

Science Adv 2022:8,eabm9427.

Nature 2021,597(7874):119-125.

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Purity & Quality Control Documentation

Current batch：

Purity: ≥98%

COA

MSDS

Instructions

Product Description
Bioactivity & Protocols
Physicochemical Properties
Solubility Data
Calculators

Product Description

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.

Biological Activity I Assay Protocols (From Reference)

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.

These protocols are for reference only. InvivoChem does not independently validate these methods.

Physicochemical Properties

Molecular Formula	C89H126N24O18S
Molecular Weight	1852.17
Exact Mass	1850.94026444
CAS #	1629654-95-0
Related CAS #	PD-1/PD-L1-IN 3 TFA
SMILES	CCCCC1C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1C)CCCC)C)CC3=CNC4=CC=CC=C43)CO)CC5=CNC6=CC=CC=C65)C)CC(C)C)CC7=CN=CN7)CC(=O)N)C)C)CC8=CC=CC=C8)C(=O)NCC(=O)N)CCCNC(=N)N
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
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)

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.

Calculator

Mass

Concentration

Volume

Molecular Weight*

Calculate Reset

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

Calculate the Mass of a compound required to prepare a solution of known volume and concentration
Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume

See Example

An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?

Enter 350.26 in the Molecular Weight (MW) box
Enter 10 in the Concentration box and choose the correct unit (mM)
Enter 5 in the Volume box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Concentration (Start)

Volume (Start)

Concentration (End)

Volume (End)

Calculate Reset

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:

Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
Enter 25 into the Concentration (End) box and select the correct unit (mM)
Enter 25 into the Volume (End) box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box

Molecular formula

Total molecular weight

g/mol

Calculate Reset

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4 c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:

To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.

Definitions of molecular mass, molecular weight, molar mass and molar weight:

Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration

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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
Click the “Calculate” button
The answer appears in the Volume (to add to vial) box

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)

Dosage mg/kg

Average weight of animals g

Dosing volume per animal μL

Number of animals

Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)

% DMSO

% Tween 80

% ddH₂O

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Calculation results

Working concentration： mg/mL；

Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH₂O，mix and clarify.

Note： (1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.