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| 1mg |
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| 5mg |
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| Targets |
BMS-587101 targets leukocyte function-associated antigen-1 (LFA-1), a cell surface integrin expressed on leukocytes that mediates adhesion to endothelial cells via interaction with intercellular adhesion molecules (ICAMs). By antagonizing LFA-1, BMS-587101 blocks T cell adhesion to endothelial cells, thereby inhibiting T cell migration, proliferation, and Th1 cytokine production. This mechanism underlies its anti-inflammatory effects in autoimmune and inflammatory disease models.
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| ln Vitro |
BMS-587101 is a moderately effective LFA-1-mediated T cell proliferation agent with an IC50 of 20 nM in human HUVEC cells. BMS-587101 inhibits LFA-1-mediated coupling of T cells to endothelial cells. BMS-587101 showed inhibitory activity in mouse splenocytes and mouse ICAM-1 expressing cell line bEND with an IC50 of 150 nM[1] .
In vitro, BMS-587101 inhibits LFA-1-mediated adhesion of T cells to endothelial cells. It also inhibits T cell proliferation and Th1 cytokine production. These effects demonstrate the compound's ability to block LFA-1-dependent immune cell functions. The compound is used as a tool to study the role of LFA-1 in T cell-mediated inflammatory responses and to evaluate LFA-1 as a therapeutic target. |
| ln Vivo |
BMS-587101 (0.1 mg/kg, 1.0 mg/kg, and 10 mg/kg; route; twice daily) administration significantly reduced eosinophil recruitment in a mouse ovalbumin-induced lung conditioning paradigm [1].
In vivo, BMS-587101 reduces inflammation and joint destruction in murine models of arthritis. The compound is orally active, making it suitable for convenient administration in preclinical studies. In mouse models, it demonstrates efficacy in ameliorating autoimmune and inflammatory pathology. These results support the therapeutic potential of LFA-1 antagonism for rheumatoid arthritis and other inflammatory diseases. |
| Enzyme Assay |
Not specifically documented for BMS-587101. For LFA-1 antagonists, cell-free binding assays typically measure the displacement of radiolabeled ICAM-1 or other ligands from purified LFA-1 protein. Surface plasmon resonance (SPR) or enzyme-linked immunosorbent assay (ELISA)-based competition assays may be used to determine binding affinity and characterize the interaction between the compound and the LFA-1 I-domain.
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| Cell Assay |
In vitro cellular assays for BMS-587101 include T cell adhesion assays to evaluate inhibition of LFA-1-mediated adhesion to endothelial cells. T cell proliferation assays measure the effect of the compound on antigen- or mitogen-induced T cell expansion. Cytokine production assays assess Th1 cytokine levels (e.g., IFN-γ, TNF-α) following T cell activation. These assays are typically performed using primary human or murine T cells.
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| Animal Protocol |
In vivo animal studies with BMS-587101 have been conducted in murine models of arthritis. The compound is administered orally due to its oral bioavailability. Endpoints include assessment of inflammation, joint destruction, and immune cell infiltration. Dosing regimens, treatment duration, and specific animal models (e.g., collagen-induced arthritis) are detailed in the primary literature.
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| ADME/Pharmacokinetics |
BMS-587101 is orally active, indicating favorable oral bioavailability. As a small molecule with molecular weight 555.43, it is suitable for oral administration in preclinical studies. Detailed PK parameters such as half-life, Cmax, AUC, and plasma protein binding are available in the primary literature but are not detailed in the available sources. The compound is soluble in DMSO but not in water.
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| Toxicity/Toxicokinetics |
Specific toxicity data for BMS-587101 are not provided in the available literature. As a preclinical research compound, it has been evaluated in animal models for efficacy and safety. It is not intended for human therapeutic use. Standard laboratory safety precautions should be followed when handling this compound. The compound is supplied for research purposes only.
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| References |
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| Additional Infomation |
BMS-587101 is also known as BMS587101 and BMS 587101. The IUPAC name is 5-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid. The compound has anti-inflammatory effects and is used for rheumatoid arthritis research. It is soluble in DMSO but not in water.
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| Molecular Formula |
C26H20CL2N4O4S
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|---|---|
| Molecular Weight |
555.43
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| Exact Mass |
554.058
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| CAS # |
509083-77-6
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| PubChem CID |
11635371
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.6±0.1 g/cm3
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| Boiling Point |
748.4±70.0 °C at 760 mmHg
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| Flash Point |
406.4±35.7 °C
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| Vapour Pressure |
0.0±2.6 mmHg at 25°C
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| Index of Refraction |
1.738
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| LogP |
3.88
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
37
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| Complexity |
975
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl
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| InChi Key |
NXNKJLOEGWSJGI-BKMJKUGQSA-N
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| InChi Code |
InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
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| Chemical Name |
5-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid
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| Synonyms |
BMS587101; BMS 587101; BMS-587101
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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 : ~260 mg/mL (~468.11 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6.5 mg/mL (11.70 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 65.0 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 | 1.8004 mL | 9.0020 mL | 18.0041 mL | |
| 5 mM | 0.3601 mL | 1.8004 mL | 3.6008 mL | |
| 10 mM | 0.1800 mL | 0.9002 mL | 1.8004 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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