BMS-1001 is a novel and potent PD-1/PD-L1 interaction inhibitor. BMS-1001 alleviates the inhibitory effect of the soluble PD-L1 on the T-cell receptor-mediated activation of T-lymphocytes. BMS-1001 is capable of alleviating the PD-1/PD-L1 immune checkpoint-mediated exhaustion of Jurkat T-lymphocytes.
Physicochemical Properties
| Molecular Formula | C29H25N2NAO5 |
| Molecular Weight | 504.50897860527 |
| Exact Mass | 504.166 |
| Related CAS # | :2113650-03-42113650-04-5 (HCl) |
| PubChem CID | 132274336 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 0 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 37 |
| Complexity | 770 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | [Na+].[O-]C(C1(C2C=CC(C3C=CC(C4=C(C(C)=NO4)NC(=O)O[C@H](C)C4C=CC=CC=4)=CC=3)=CC=2)CC1)=O |
| InChi Key | UWNXGZKSIKQKAH-SSEXGKCCSA-N |
| InChi Code | InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1 |
| Chemical Name | (2-((3-Cyanobenzyl)oxy)-4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5-methylbenzyl)-D-serine |
| Synonyms | BMS-1001 BMS1001 BMS1001 BMS-1001 free base |
| 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 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) |
Biological Activity
| ln Vitro | LPA1+ cells and lung sections showed concentration-dependent shifts of [18F]BMT-083133-bound BMS-986020 sodium (0.1-10 nM; preincubation). The percentage displacement of the lungs of healthy mice, bleomycin mice, and IPF mice was 18%, 24%, and 31%, at a dose of 0.1 nM, respectively. The displacement percentages were 73%, 76%, and 64% at 10 nM, in that order. Developed as a translational research tool to assess the pulmonary LPA1 engagement of BMS-986020 using in vitro autoradiography (ARG), [18F]BMT-083133 is a radioligand targeting LPA1 [4]. |
| References |
[1]. Lysophospholipid receptors in drug discovery. Exp Cell Res. 2015 May 1;333(2):171-7. [2]. LPA1 antagonists BMS-986020 and BMS-986234 for idiopathic pulmonary fibrosis: Preclinical evaluation of hepatobiliary homeostasis. European Respiratory Journal. [3]. Randomized, Double-Blind, Placebo-Controlled, Phase 2 Trial of BMS-986020, a Lysophosphatidic Acid Receptor Antagonist for the Treatment of Idiopathic Pulmonary Fibrosis. Chest. 2018 Nov;154(5):1061-1069. [4]. Autoradiographic evaluation of [18F]BMT-083133, a lysophosphatidic acid receptor 1 (LPA1) radioligand. The jornal of nuclear medicine. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~150 mg/mL (~297.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 7.5 mg/mL (14.87 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 75.0 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: 7.5 mg/mL (14.87 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 75.0 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (4.12 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), suspension solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9821 mL | 9.9106 mL | 19.8212 mL | |
| 5 mM | 0.3964 mL | 1.9821 mL | 3.9642 mL | |
| 10 mM | 0.1982 mL | 0.9911 mL | 1.9821 mL |