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| Targets |
CCR7 Ligand 1 targets the CC chemokine receptor 7 (CCR7), a G protein-coupled receptor (GPCR) that plays a critical role in lymphocyte trafficking, homing of dendritic cells to lymph nodes, and cancer metastasis. The compound binds specifically to an intracellular allosteric site on CCR7 between transmembrane segments TM1, TM2, TM3, and TM6, and the loop linking TM7 and helix 8. This binding allosterically inhibits CCL19 binding to CCR7 with an IC50 of 35 nM in scintillation proximity assays.
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| ln Vitro |
The pore of the inner portion of the CCR7 cell (between the loop connecting TM7 and H8) and the terminations of TM1, TM2, TM3, and TM6 is where CCR7 Ligand 1 (CCR7-Cmp2105) attaches [1]. CCR7 Ligand 1 It was demonstrated by scintillation proximity analysis that its CCR7 ligand 1 (20, 40, 60, 80, and 100 μM) has a dose-dependent influence on CCR7's thermal stabilization [1]. With an IC50 of 35 nM, the altered structure prevents the natural chemokine CCL19 ligand from binding[1].
In vitro, CCR7 Ligand 1 binds specifically to the intracellular domain of CCR7 with a Kd of 3 nM. It suppresses arrestin binding in response to activation by CCL19 with an IC50 of 7.3 uM. The compound allosterically inhibits CCL19 binding to CCR7 with an IC50 of 35 nM in scintillation proximity assays. Varying concentrations (20, 40, 60, 80, 100 uM) of CCR7 Ligand 1 enhance CCR7's thermal stability in a concentration-dependent manner, indicating direct physical interaction that stabilizes the receptor. |
| ln Vivo |
No specific in vivo activity data is available. The compound is a research tool for studying CCR7 biology and its role in immune cell trafficking and cancer metastasis. In vivo studies in animal models of cancer or autoimmunity would be required to evaluate its therapeutic potential.
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| Enzyme Assay |
For in vitro receptor binding assays (scintillation proximity assay): Prepare CCR7-expressing cell membranes and immobilize on SPA beads. Incubate with 3H-CCL19 (0.1-5 nM) and varying concentrations of CCR7 Ligand 1 (0.1 nM to 100 uM) in binding buffer (50 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA). Incubate at room temperature for 2-4 hours. Count radioactivity on a MicroBeta counter. Calculate IC50 values for inhibition of CCL19 binding.
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| Cell Assay |
For arrestin recruitment assays (BRET or FRET-based): Transfect cells with CCR7 fused to a bioluminescent donor (e.g., Renilla luciferase) and arrestin fused to a fluorescent acceptor (e.g., YFP). Treat cells with CCL19 (100 ng/mL) to induce arrestin recruitment, in the presence of varying concentrations of CCR7 Ligand 1 (0.1-100 uM). Measure BRET ratio change. The IC50 for suppression of arrestin binding is 7.3 uM. For thermal stability assays (CETSA): Treat cells expressing CCR7 with varying concentrations of CCR7 Ligand 1 (20-100 uM) or vehicle for 1 hour. Heat lysates to increasing temperatures (37-70degC) for 3 minutes. Detect remaining soluble CCR7 by Western blot using anti-CCR7 antibody. CCR7 Ligand 1 enhances receptor thermal stability concentration-dependently.
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| Animal Protocol |
No in vivo animal protocol is available for this specific compound. Potential studies could include: For cancer metastasis models: Inject tumor cells expressing CCR7 (e.g., breast cancer, melanoma) intravenously or subcutaneously into immunodeficient mice. Administer CCR7 Ligand 1 (1-10 mg/kg, intraperitoneally) daily. Assess lung or lymph node metastasis by bioluminescence imaging or histological analysis. For autoimmune models: Use experimental autoimmune encephalomyelitis (EAE) or collagen-induced arthritis models. Administer CCR7 Ligand 1 and assess immune cell infiltration and disease severity. These protocols would require optimization and validation.
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| ADME/Pharmacokinetics |
No pharmacokinetic data is available. Based on its molecular properties (MW 475.56, logP ~3.5), the compound is expected to have moderate oral bioavailability. It is soluble in DMSO (12.5 mg/mL, 26.28 mM). For in vitro use, sonication is recommended for dissolution. It should be stored as a powder at -20degC for up to 3 years, or in solvent at -80degC for 1 year.
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| Toxicity/Toxicokinetics |
No toxicity data is available. Standard laboratory safety practices should be followed. The compound is for research use only.
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| References | |
| Additional Infomation |
CCR7 Ligand 1 is a research-grade chemical tool for studying CCR7 receptor biology, chemokine signaling pathways, and therapeutic development for cancer and immune-related conditions. It is an allosteric antagonist that binds intracellularly, distinguishing it from orthosteric antagonists that compete for the ligand-binding pocket. The compound is valuable for understanding GPCR allosteric modulation and for validating CCR7 as a therapeutic target. No clinical trials or approved status exist.
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| Molecular Formula |
C22H29N5O5S
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|---|---|
| Molecular Weight |
475.56116
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| Exact Mass |
475.188
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| CAS # |
681514-83-0
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| PubChem CID |
136165388
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| Appearance |
White to off-white solid powder
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| LogP |
3.5
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
33
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| Complexity |
905
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC(C)(C)C(NC1=NS(=O)(=O)N=C1NC1=CC=C(C)C(C(N(C)C)=O)=C1O)C1=CC=C(C)O1
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| InChi Key |
MAYXLCLBDVEYAL-SFHVURJKSA-N
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| InChi Code |
InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1
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| Chemical Name |
3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
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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 (e.g. under nitrogen), 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 : ~100 mg/mL (~210.28 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.1028 mL | 10.5139 mL | 21.0278 mL | |
| 5 mM | 0.4206 mL | 2.1028 mL | 4.2056 mL | |
| 10 mM | 0.2103 mL | 1.0514 mL | 2.1028 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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