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Purity: ≥98%
BMS-1001 HCl is a novel and potent small molecule inhibitor of the PD-1/PD-L1 protein protein interaction with IC50 value of 2.25 nM in cell free assays. It was first discovered by Bristol-Myers Squibb. Blockade of the PD-1/PD-L1 immune checkpoint pathway with monoclonal antibodies has provided significant advances in cancer treatment. The antibody-based immunotherapies carry a number of disadvantages such as the high cost of the antibodies, their limited half-life, and immunogenicity. Development of small-molecule PD-1/PD-L1 inhibitors that could overcome these drawbacks is slow because of the incomplete structural information for this pathway. The first chemical PD-1/PD-L1 inhibitors, BMS-1001 and its analogs, have been recently disclosed by Bristol-Myers Squibb.
| ln Vitro |
BMS-1001 attaches itself to human PD-L1 and prevents it from interacting with PD-1. BMS-1001 exhibits minimal toxicity towards the cell lines examined and inhibits the communication between soluble PD-L1 and cell surface-expressed PD-1. The inhibitory effect of soluble PD-L1 on T cell receptor-mediated T lymphocyte activation is lessened by BMS-1001 [1].
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| References |
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| Molecular Formula |
C35H35CLN2O7
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|---|---|
| Molecular Weight |
631.1146
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| CAS # |
2113650-04-5
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| Related CAS # |
2113650-03-4;2113650-04-5 (HCl);
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| PubChem CID |
145925650
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
12
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| Heavy Atom Count |
45
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| Complexity |
957
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| Defined Atom Stereocenter Count |
1
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| SMILES |
Cl[H].O(C([H])([H])C1C([H])=C([H])C([H])=C(C2C([H])=C([H])C3=C(C=2[H])OC([H])([H])C([H])([H])O3)C=1C([H])([H])[H])C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])N([H])[C@@]([H])(C(=O)O[H])C([H])([H])O[H])OC([H])([H])C1C([H])=C([H])C([H])=C(C#N)C=1[H]
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| InChi Key |
(2-((3-Cyanobenzyl)oxy)-4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5-methylbenzyl)-D-serine hydrochloride
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| InChi Code |
VKDUZONDVBDCAX-VNUFCWELSA-N SMILES
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| Chemical Name |
BMS-1001 HCl BMS 1001 HCl BMS1001 HCl BMS-1001 hydrochloride BMS 1001 hydrochloride BMS1001 hydrochloride
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| Synonyms |
BMS-1001 HCl BMS 1001 HCl BMS1001 HCl BMS-1001 hydrochloride BMS 1001 hydrochloride BMS1001 hydrochloride
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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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 : ~12.5 mg/mL (~19.81 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (1.98 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 12.5 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: ≥ 1.25 mg/mL (1.98 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 12.5 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5845 mL | 7.9225 mL | 15.8451 mL | |
| 5 mM | 0.3169 mL | 1.5845 mL | 3.1690 mL | |
| 10 mM | 0.1585 mL | 0.7923 mL | 1.5845 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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