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| Targets |
BMS22 primarily targets the CC-type chemokine receptor 2 (CCR2), a G protein-coupled receptor that mediates the recruitment of monocytes and other inflammatory cells to sites of inflammation. By antagonizing CCR2, BMS22 blocks CCR2-mediated calcium flux and chemotaxis, thereby inhibiting MCP-1/CCL2-driven monocyte recruitment and inflammatory signaling. It has high binding affinity with an IC50 of 5.1 nM.
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| ln Vitro |
BMS CCR2 22 (compound 22) has binding affinity for wild type and E291A mutant with IC50 values of 7.5 nM and 3.7 nM respectively[1]. BMS CCR2 22 inhibits binding and internalization of fluorescently tagged hMCP-1_AF647 in human monocytes. BMS CCR2 22 inhibits the internalization of hMCP1_AF647 with an IC50 value of around 2 nM[2]. Addition of BMS CCR2 22 (0.1-10 μM; 24 hours), cenicriviroc (CVC), or the combination of BMS CCR2 22 and MVC to human aortic endothelial cells (HAoEC) prior to MCP-1 stimulation did not change E-selectin, ICAM -1 or CD99 cell surface expression. Incubating HAoEC with BMS CCR2 22 before MCP-1 dramatically enhanced VCAM-1 and PECAM1 cell surface levels (from 72.8% to 160% and from 97.2% to 127%, respectively) [3].
In vitro, BMS22 is a potent CCR2 antagonist with a binding IC50 of 5.1 nM. It displays potent functional antagonism with IC50 values of 1 nM for chemotaxis and 18 nM for calcium flux. Its activity is characterized by its ability to block CCR2-mediated signaling, including calcium mobilization and chemotaxis. Its selectivity over CCR3 makes it a valuable tool for studying CCR2-specific functions. |
| ln Vivo |
Specific in vivo activity data for BMS22 is not detailed in the provided search results. As a potent CCR2 antagonist with anti-inflammatory activity, it is being investigated for its potential in treating inflammatory diseases where CCR2-mediated monocyte recruitment plays a pathogenic role. Its high affinity and selectivity make it a promising candidate for further development. Further studies are needed to characterize its in vivo efficacy and safety.
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| Enzyme Assay |
The in vitro activity of BMS22 is assessed using radioligand binding assays and functional assays. For receptor binding, membrane preparations from cells expressing CCR2 are incubated with a radiolabeled CCR2 ligand in the presence of varying concentrations of BMS22. The displacement of the radiolabeled ligand is measured to determine the IC50. For functional assays, cells expressing CCR2 are treated with BMS22 and stimulated with MCP-1/CCL2. Calcium flux and chemotaxis are measured.
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| Cell Assay |
For cellular assays, cells expressing CCR2 (e.g., THP-1 monocytes) are cultured in appropriate media. Cells are treated with various concentrations of BMS22 (typically 0.1 nM to 10 µM) for defined periods. Calcium flux is measured using fluorescent dyes (e.g., Fluo-4). Chemotaxis is assessed using Transwell chambers. The inhibition of CCR2-mediated signaling is measured. Cell viability is assessed using standard assays.
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| Animal Protocol |
In vivo, BMS22 would be administered to animal models of inflammatory diseases. The compound is formulated in a suitable vehicle and administered at various doses via oral or intraperitoneal routes. Efficacy is assessed by measuring inflammatory markers, monocyte infiltration, and disease severity. Pharmacokinetic studies involve measuring BMS22 levels in plasma and tissues. Toxicological studies are performed to assess the compound's safety profile.
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| ADME/Pharmacokinetics |
BMS22 has a molecular weight of 593.66 g/mol and a molecular formula of C28H34F3N5O4S. It is a potent, specific, and high-affinity CCR2 antagonist. The compound should be stored in a dry, dark place at 0-4°C for short-term storage or at -20°C for long-term storage. Specific solubility and pharmacokinetic parameters are not detailed in the provided search results.
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| Toxicity/Toxicokinetics |
Specific toxicity data for BMS22 is not available in the provided search results. As a CCR2 antagonist, it may affect the immune system and potentially increase susceptibility to infections. The compound is intended for research purposes only and is not approved for human or veterinary use. Standard laboratory safety precautions should be followed when handling the compound. Comprehensive toxicological studies are required to establish its full safety profile.
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| References |
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| Additional Infomation |
BMS22 (BMS CCR2 22) is a novel and potent CCR2 antagonist with anti-inflammatory activity. It has high binding affinity to CCR2 with an IC50 of 5.1 nM and displays potent functional antagonism. It is selective over CCR3. BMS22 is a valuable tool for studying CCR2-mediated inflammation and for developing potential therapies for inflammatory diseases. The compound is not approved for clinical use and is intended for research purposes only.
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| Molecular Formula |
C28H34F3N5O4S
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| Molecular Weight |
593.6662
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| Exact Mass |
593.228
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| CAS # |
445479-97-0
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| PubChem CID |
24801690
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| Appearance |
White to off-white solid powder
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| LogP |
6.181
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
41
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| Complexity |
914
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CC(C)NC(=O)NC1=C(C=C(C=C1)C(F)(F)F)C(=O)NCC(=O)N[C@H]2CCCC[C@H]2NC(=O)C3=CC=C(C=C3)SC
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| InChi Key |
IBPXYDUJQWENPM-XZOQPEGZSA-N
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| InChi Code |
InChI=1S/C28H34F3N5O4S/c1-16(2)33-27(40)36-21-13-10-18(28(29,30)31)14-20(21)26(39)32-15-24(37)34-22-6-4-5-7-23(22)35-25(38)17-8-11-19(41-3)12-9-17/h8-14,16,22-23H,4-7,15H2,1-3H3,(H,32,39)(H,34,37)(H,35,38)(H2,33,36,40)/t22-,23+/m0/s1
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| Chemical Name |
N-[2-[[(1S,2R)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
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| Synonyms |
BMS-22BMS22 BMS CCR-2 22 BMS CCR2 22
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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 : ~250 mg/mL (~421.12 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.50 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 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 | 1.6844 mL | 8.4222 mL | 16.8444 mL | |
| 5 mM | 0.3369 mL | 1.6844 mL | 3.3689 mL | |
| 10 mM | 0.1684 mL | 0.8422 mL | 1.6844 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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