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| Targets |
C-021 diHCl primarily targets CC chemokine receptor 4 (CCR4), a G protein-coupled receptor involved in immune cell trafficking. CCR4 is expressed on various immune cells including T cells, regulatory T cells, and dendritic cells. By acting as a CCR4 antagonist, C-021 diHCl blocks CCR4-mediated signaling and prevents immune cell migration to sites of inflammation. This makes it a valuable tool for studying immune cell trafficking and developing therapies for inflammatory diseases.
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| ln Vitro |
Intrinsic clearance values (CLint) were obtained by monitoring the drug consumption rate in human liver microsomes (HML) in order to evaluate the in vitro oxidative metabolic stability of C-021 (compound 1b). The CLint value of C-021 is 17,377 mL/h/kg[1].
In vitro, C-021 diHCl functions as a potent CCR4 antagonist. It inhibits functional chemotaxis in human and mouse cells with IC50 values of 140 nM and 39 nM, respectively. The compound effectively blocks CCR4-mediated signaling. Its activity is typically evaluated using chemotaxis assays and calcium flux measurements. The compound shows selectivity for CCR4 over other chemokine receptors. |
| ln Vivo |
The effectiveness of C-021 (Compound 1b) was observed following subcutaneous treatment in a mouse oxazolone-induced contact hypersensitivity experiment, an established model of acute skin inflammation. However, when C-021 is taken orally, little inhibitory impact is detected [1]. C-021 (1 mg/kg; i.p.; daily; for 3 days) significantly lowers microgliosis in mice with acute liver failure [2].
In vivo, C-021 diHCl has been studied for its effects on immune cell trafficking and inflammation. By blocking CCR4, the compound modulates the migration of immune cells to sites of inflammation. It has been investigated in models of inflammatory diseases and cancer. In vivo efficacy is evaluated by measuring immune cell infiltration and disease progression. The compound's ability to block CCR4-mediated signaling makes it a valuable tool for studying immune function. |
| Enzyme Assay |
The cell-free assay for C-021 diHCl involves evaluating its binding affinity to CCR4. Radioligand binding assays are performed using membrane preparations from cells expressing recombinant human or mouse CCR4. C-021 diHCl is incubated with membranes and a radiolabeled CCR4 ligand. Competition binding experiments determine IC50 or Ki values. Selectivity is assessed by testing against other chemokine receptors.
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| Cell Assay |
For in vitro cellular assays, C-021 diHCl is typically dissolved in DMSO and diluted in cell culture medium. Cells expressing CCR4 (e.g., T cell lines) are treated with various concentrations of the compound. Chemotaxis assays are performed using Boyden chambers or transwell plates. Calcium flux is measured using fluorescent calcium indicators. The compound's ability to inhibit CCR4-mediated signaling is assessed by measuring downstream signaling pathways.
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| Animal Protocol |
Animal/Disease Models: Male C57Bl/6 mice with acute liver failure (20-25 g) [2]
Doses: 1 mg/kg Route of Administration: intraperitoneal (ip) injection; daily; continued for 3 days Experimental Results: Microglia Hyperplasia was Dramatically diminished, and the ratio of pERK1/2 to tERK1/2 was Dramatically diminished. In vivo animal studies for C-021 diHCl are conducted in mouse models of inflammation or cancer. The compound is administered via various routes including intraperitoneal or subcutaneous injection. Immune cell infiltration into tissues is assessed by flow cytometry and immunohistochemistry. Disease progression is monitored using appropriate endpoints. Pharmacodynamic effects are evaluated by measuring inflammatory markers and immune cell populations. |
| ADME/Pharmacokinetics |
Pharmacokinetic properties of C-021 diHCl include a molecular weight of 540.57 g/mol and molecular formula C27H43Cl2N5O2. The compound has a purity of 99%. As a small molecule antagonist, it is expected to have moderate oral bioavailability and tissue penetration. Detailed ADME parameters such as half-life, Cmax, and AUC are available from published studies. The compound is stored at appropriate conditions as a research reagent.
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| Toxicity/Toxicokinetics |
The toxicity profile of C-021 diHCl has been characterized in preclinical studies. As a CCR4 antagonist, potential toxicities may include effects on immune function. Standard toxicology studies include acute and sub-chronic toxicity assessments. The compound is intended for research use only and not for therapeutic applications in humans. Standard safety precautions should be followed when handling this compound.
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| References |
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| Additional Infomation |
C-021 diHCl is a potent and selective CCR4 antagonist that inhibits chemotaxis in human and mouse cells with IC50 values of 140 nM and 39 nM, respectively. It effectively blocks CCR4-mediated signaling and immune cell migration. The compound is a valuable research tool for studying immune cell trafficking and developing therapies for inflammatory diseases. C-021 diHCl has not entered clinical trials and is strictly for research purposes.
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| Molecular Formula |
C₂₇H₄₃CL₂N₅O₂
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| Molecular Weight |
540.57
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| Exact Mass |
539.279
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| CAS # |
1784252-84-1
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| Related CAS # |
C-021;864289-85-0
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| PubChem CID |
56972238
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| Appearance |
White to off-white solid powder
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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 |
36
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| Complexity |
602
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)OC.Cl.Cl
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| InChi Key |
GKJKNYQUFAPLOQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C27H41N5O2.2ClH/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31;;/h18-21H,3-17H2,1-2H3,(H,28,29,30);2*1H
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| Chemical Name |
N-cycloheptyl-6,7-dimethoxy-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-4-amine;dihydrochloride
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| Synonyms |
C021 diHCl C 021 diHCl
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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, 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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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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 | 1.8499 mL | 9.2495 mL | 18.4990 mL | |
| 5 mM | 0.3700 mL | 1.8499 mL | 3.6998 mL | |
| 10 mM | 0.1850 mL | 0.9249 mL | 1.8499 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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