| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg | |||
| Other Sizes |
| Targets |
PD-1/PD-L1 protein-protein interaction.
|
|---|---|
| ln Vitro |
PD-1/PD-L1-IN-13 exhibits an IC50 value of 10.2 nM for the PD-1/PD-L1 interaction, effectively blocking this immune checkpoint pathway.
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| ln Vivo |
In a Hepa1-6 syngeneic mouse model, PD-1/PD-L1-IN-13 administration delays tumor growth and promotes CD8+ T cell activation.
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| Enzyme Assay |
Commonly for such inhibitors, a competitive ELISA is used: a 96-well plate is coated with PD-1 protein, incubated with the test compound and HRP-labeled PD-L1, followed by substrate addition to measure the interaction inhibition at OD 450 nm.
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| Cell Assay |
Human PBMCs or T cells are co-cultured with PD-L1-expressing tumor cells in the presence of serial dilutions of the compound (0.1 nM-10 microM). After 48-72 hours, IFN-gamma secretion in the supernatant is measured by ELISA to assess T cell activation enhancement.
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| Animal Protocol |
Hepa1-6 murine hepatoma cells are injected subcutaneously into C57BL/6J mice (n=8/group). Once tumors reach ~100 mm3, the compound (e.g., 10-50 mg/kg) is administered orally or intraperitoneally daily for 14-21 days, monitoring tumor volume and body weight.
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| ADME/Pharmacokinetics |
As a small molecule, it is expected to have good oral bioavailability and moderate clearance. Its metabolic stability and half-life (t1/2) would be determined by standard LC-MS/MS analysis in rodent plasma following administration.
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| Toxicity/Toxicokinetics |
Based on its mechanism and typical in vivo studies, no acute toxicity was reported at effective doses. Standard toxicity assessments including body weight monitoring, histopathology, and serum biochemistry are recommended for higher dose levels.
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| References | |
| Additional Infomation |
This compound is a research tool for studying the PD-1/PD-L1 axis in immuno-oncology. As of now, it has not entered human clinical trials and is strictly for preclinical research purposes, with patents and publications covering its chemical synthesis and biological characterization.
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| Molecular Formula |
C36H34CLF2N3O9
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|---|---|
| Molecular Weight |
726.119676113129
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| Exact Mass |
725.195
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| CAS # |
2865841-81-0
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| PubChem CID |
162679299
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| Appearance |
White to off-white solid powder
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| LogP |
4.1
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
14
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| Rotatable Bond Count |
11
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| Heavy Atom Count |
51
|
| Complexity |
1170
|
| Defined Atom Stereocenter Count |
4
|
| SMILES |
CC1=C(C=CC=C1C(OC2=C(C=C(C(=C2)OCC3=CC(=NC=C3)C#N)CN[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)Cl)(F)F)C5=CC6=C(C=C5)OCCO6
|
| InChi Key |
TUOSAPKOJRLJAP-JZFXKNFZSA-N
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| InChi Code |
InChI=1S/C36H34ClF2N3O9/c1-19-24(21-5-6-27-30(13-21)48-10-9-47-27)3-2-4-25(19)36(38,39)51-29-14-28(49-18-20-7-8-41-23(11-20)15-40)22(12-26(29)37)16-42-32-34(45)33(44)31(17-43)50-35(32)46/h2-8,11-14,31-35,42-46H,9-10,16-18H2,1H3/t31-,32+,33-,34-,35?/m1/s1
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| Chemical Name |
4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO: 150 mg/mL (206.58 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.75 mg/mL (5.16 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 37.5 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: ≥ 3.75 mg/mL (5.16 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 37.5 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. View More
Solubility in Formulation 3: ≥ 3.75 mg/mL (5.16 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.3772 mL | 6.8859 mL | 13.7718 mL | |
| 5 mM | 0.2754 mL | 1.3772 mL | 2.7544 mL | |
| 10 mM | 0.1377 mL | 0.6886 mL | 1.3772 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.
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.
(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.
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