| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg | |||
| Other Sizes |
| Targets |
IC50: 2.7 nM (PD-1/PD-L1)[1].
PD-1 (Programmed Death-1) / PD-L1 (Programmed Death-Ligand 1) immune checkpoint axis. The compound directly binds to PD-L1 with high affinity, preventing its interaction with PD-1 on T cells and thereby reactivating T-cell antitumor responses. |
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| ln Vitro |
Compound B2, PD-1/PD-L1-IN-10, even at low concentrations of 1 nM, significantly increases interferongamma secretion in vitro in a dose-dependent manner[1]. The viability of LLC cells and lymph node T-cells is unaffected by PD-1/PD-L1-IN-10 (compound B2)[1]. Compound B2, 0-100 nM, PD-1/PD-L1-IN-10, stabilizes the PD-L1 protein in mouse Lewis lung carcinoma (LLC) cells. Specifically, at 58 °C, compound B2, PD-1/PD-L1-IN-10, sustains the PD-L1 stability in a dose-dependent manner. suggesting that compound B2, PD-1/PD-L1-IN-10, may bind to the PD-L1 protein directly after entering LLC cells[1].
In vitro, PD-1/PD-L1-IN-10 (compound B2) effectively enhances interferon-gamma (IFN-γ) secretion in a dose-dependent manner starting at 1 nM, without compromising the viability of Lewis lung carcinoma (LLC) cells or lymph node T-cells. It significantly stabilizes PD-L1 protein levels in LLC cells within the 0-100 nM range, showing a dose-dependent effect on PD-L1 stability at 58°C, suggesting penetration and direct interaction with PD-L1. |
| ln Vivo |
PD-1/PD-L1-IN-10 (compound B2, 5 mg/kg, intragastric gavage) in an LLC-bearing allograft mice model demonstrates strong in vivo anticancer activity. In LLC tumor tissues, PD-1/PD-L1-IN-10 (compound B2) efficiently inhibits tumor cell proliferation and triggers apoptosis.
In vivo, PD-1/PD-L1-IN-10 (compound B2, 5 mg/kg, intragastric gavage) exhibits potent in vivo anticancer efficacy by effectively blocking tumor cell proliferation and inducing apoptosis in LLC tumor tissues in an LLC-bearing allograft mouse model. The compound demonstrates significant tumor growth inhibition without observable toxicity. |
| Enzyme Assay |
PD-1/PD-L1 binding inhibition is assessed using a homogeneous time-resolved fluorescence (HTRF) assay or AlphaScreen technology. Recombinant PD-1 and PD-L1 proteins are incubated with varying concentrations of the test compound, and the IC50 value (2.7 nM) is determined by measuring the reduction in signal upon disruption of the protein-protein interaction. Surface plasmon resonance (SPR) can be used to measure direct binding affinity and kinetics.
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| Cell Assay |
LLC cells or primary T cells are cultured with varying concentrations of PD-1/PD-L1-IN-10 (0-100 nM) for 24-72 hours. IFN-γ secretion in the supernatant is quantified by ELISA. Cell viability is assessed using CCK-8 or MTT assays. PD-L1 protein stability is evaluated by Western blot analysis after treatment, and protein thermal shift assays are performed to confirm direct target engagement at 58°C.
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| Animal Protocol |
Animal/Disease Models: LLC tumor-bearing mice[1].
Doses: 2, 5 mg/kg. Route of Administration: ig, qd., for 21 days Experimental Results: Dramatically suppressed the growth of the tumor in a dose-dependent manner compared with the vehicle group. Female C57BL/6 mice bearing subcutaneous LLC allografts are treated with PD-1/PD-L1-IN-10 at 5 mg/kg via intragastric gavage daily for a specified period. Tumor volume is measured every 2-3 days using calipers. At study endpoint, tumors are harvested for histopathological analysis, TUNEL staining for apoptosis, and immunohistochemistry for proliferation markers (Ki-67) and immune cell infiltration. |
| ADME/Pharmacokinetics |
As an orally available compound, PD-1/PD-L1-IN-10 is administered via intragastric gavage and shows good oral bioavailability. The compound is formulated in 10% DMSO + 90% saline at 3.3 mg/mL (5.67 mM) for in vivo administration. Its molecular weight is 581.62, and it demonstrates favorable solubility in DMSO (100 mg/mL). Detailed pharmacokinetic parameters such as half-life, Cmax, and AUC require further characterization.
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| Toxicity/Toxicokinetics |
No significant toxicity has been reported in preclinical studies at the effective dose (5 mg/kg). The compound does not compromise the viability of LLC cells or lymph node T-cells in vitro at concentrations up to 100 nM. In vivo, treated mice show no observable signs of toxicity or body weight loss. Long-term toxicological profiles and safety margins remain to be established in formal preclinical safety studies.
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| References | |
| Additional Infomation |
PD-1/PD-L1-IN-10 (compound B2, T9616) is a research-grade small molecule for cancer immunotherapy studies. Its mechanism involves direct binding to PD-L1, inducing a conformational change that prevents PD-1 interaction. The compound is structurally characterized by molecular formula C33H31N3O7 and molecular weight 581.62. It is supplied as a powder and should be stored at -20°C. Purity is typically >99%. No clinical trial or FDA approval information is available for this compound as it is a preclinical research tool.
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| Molecular Formula |
C33H31N3O7
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|---|---|
| Molecular Weight |
581.61514878273
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| Exact Mass |
581.216
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| CAS # |
2487550-41-2
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| PubChem CID |
156599565
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| Appearance |
White to off-white solid powder
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| LogP |
2.9
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
12
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| Heavy Atom Count |
43
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| Complexity |
945
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O(CC1C=CC=C(C2C=CC=CC=2)C=1C)C1=CC(=C(C=C1[N+](=O)[O-])CN[C@H](C(=O)O)C(C)O)OCC1C=CC=C(C#N)C=1
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| InChi Key |
KDEQMCUCWNLUJE-LKYSYNKGSA-N
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| InChi Code |
InChI=1S/C33H31N3O7/c1-21-26(12-7-13-28(21)25-10-4-3-5-11-25)20-43-31-16-30(42-19-24-9-6-8-23(14-24)17-34)27(15-29(31)36(40)41)18-35-32(22(2)37)33(38)39/h3-16,22,32,35,37H,18-20H2,1-2H3,(H,38,39)/t22?,32-/m0/s1
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| Chemical Name |
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid
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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 : 100 mg/mL (171.93 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.30 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 25.0 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 | 1.7193 mL | 8.5967 mL | 17.1934 mL | |
| 5 mM | 0.3439 mL | 1.7193 mL | 3.4387 mL | |
| 10 mM | 0.1719 mL | 0.8597 mL | 1.7193 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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