| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg | |||
| Other Sizes |
| Targets |
CCR2 antagonist 1 targets the CC chemokine receptor type 2 (CCR2), a G protein-coupled receptor that mediates monocyte recruitment and inflammatory signaling. The compound shows high affinity (Ki = 2.4 nM) and long residence time (RT = 714 min), making it a valuable tool for investigating CCR2-mediated inflammatory pathways.
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| ln Vitro |
The hit-to-lead process utilizing SAR and SKR resulted in the identification of a novel CCR2 antagonist with high affinity and long retention (CCR2 Antagonist 1 (Compound 15a), Ki=2.4 nM; RT=714 min) [1].
CCR2 antagonist 1 demonstrates potent in vitro antagonism of CCR2 with a Ki of 2.4 nM. The compound exhibits long residence time (RT = 714 min), indicating sustained target engagement. It is a high-affinity and long-acting CCR2 antagonist. The compound is a valuable research tool for studying CCR2-mediated inflammatory signaling and monocyte recruitment. |
| ln Vivo |
In vivo, CCR2 antagonist 1 is used as a research tool for investigating CCR2-mediated inflammatory signaling, monocyte recruitment, and chemokine receptor kinetics in inflammation- and immune-related disease models. Its long residence time suggests sustained in vivo activity. Further in vivo studies would be required to fully characterize its therapeutic potential.
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| Enzyme Assay |
In vitro receptor binding assays for CCR2 antagonist 1 typically employ membrane preparations from cells expressing human CCR2. Radioligand binding assays using ¹2⁵I-labeled MCP-1 or other appropriate radioligands are performed to determine binding affinity (Ki). Competition binding experiments are conducted with varying concentrations of the antagonist. Residence time (RT) is determined by kinetic binding assays.
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| Cell Assay |
In vitro cellular assays for CCR2 antagonist 1 involve treating cells expressing CCR2 with varying concentrations of the compound (typically 0.001-100 microM range) prior to or concurrently with CCR2 agonist (e.g., MCP-1/CCL2) stimulation. Readouts include measurement of calcium flux, chemotaxis assays, and assessment of downstream signaling pathway activation (e.g., ERK phosphorylation).
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| Animal Protocol |
In vivo animal studies for CCR2 antagonist 1 typically employ mouse models of inflammation or immune-related diseases where CCR2 is implicated (e.g., atherosclerosis, arthritis, inflammatory bowel disease). Animals are administered the compound via appropriate routes at various doses. Endpoints include assessment of monocyte recruitment, inflammatory markers, and disease severity.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of CCR2 antagonist 1 are characteristic of small molecule CCR2 antagonists. With a molecular weight of 549.47, the compound is a small molecule. PK parameters including half-life, Cmax, Tmax, and AUC would be determined via LC-MS/MS analysis following administration in appropriate animal models.
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| Toxicity/Toxicokinetics |
CCR2 antagonist 1 is a research-grade compound for laboratory use only. As with all research chemicals, standard safety precautions should be observed during handling including appropriate PPE and work in a fume hood. The compound is not intended for human therapeutic use. Comprehensive toxicology data is not publicly available.
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| References | |
| Additional Infomation |
CCR2 antagonist 1 (CAS# 1683534-96-4) is a high-affinity, long-residence-time CCR2 antagonist (Ki = 2.4 nM, RT = 714 min). It is used as a research tool to study CCR2-mediated inflammatory signaling and monocyte recruitment. The compound is not approved for clinical use and is for research purposes only.
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| Molecular Formula |
C28H32BRF3N2O
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|---|---|
| Molecular Weight |
549.465697288513
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| Exact Mass |
548.165
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| CAS # |
1683534-96-4
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| Related CAS # |
(1S)-CCR2 antagonist 1;1683534-97-5
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| PubChem CID |
73334813
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
6.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
35
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| Complexity |
776
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| Defined Atom Stereocenter Count |
3
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| SMILES |
BrC1C=CC2=C(C=1)CC[C@H]2N[C@@H]1CC[C@@](C(N2CC3C=C(C(F)(F)F)C=CC=3CC2)=O)(C(C)C)C1
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| InChi Key |
QYDUEIJZRKTNKN-HYZYYIOASA-N
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| InChi Code |
InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1
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| Chemical Name |
[(1S,3R)-3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
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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 : ~125 mg/mL (~227.49 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 11 mg/mL (20.02 mM) in 5 % DMSO + 45 % PEG300 50% sterile water (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
Solubility in Formulation 2: ≥ 2.08 mg/mL (3.79 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 | 1.8199 mL | 9.0997 mL | 18.1994 mL | |
| 5 mM | 0.3640 mL | 1.8199 mL | 3.6399 mL | |
| 10 mM | 0.1820 mL | 0.9100 mL | 1.8199 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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