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Purity: = 99.64%
BX471 (also known as ZK-811752) is a novel, oral and non-peptide antagonist of CCR1 (CC chemokine receptor-1) with Ki of 1 nM for human CCR1, and it may be useful in the treatment of chronic inflammatory diseases. BX471 shows a 250-fold preference for CCR1 over CCR2, CCR5, and CXCR4. One of the best therapeutic targets for autoimmune diseases is CCR1. When compared to 28 G-protein-coupled receptors, BX 471 exhibits a selectivity for CCR1 that is more than 10,000 times higher. Competition binding studies demonstrated that BX 471 had a high affinity for distancing the CCR1 ligands macrophage inflammatory protein-1alpha (MIP-1alpha), RANTES, and monocyte chemotactic protein-3 (MCP-3); K(i) varied between 1 nm and 5.5 nm. BX 471 demonstrated strong functional antagonist properties by blocking several CCR1-mediated processes, such as leukocyte migration, extracellular acidification rate increase, Ca(2+) mobilization, and CD11b expression. Additionally, in a rat model of experimental allergic encephalomyelitis associated with multiple sclerosis, BX 471 effectively lowers disease.
| Targets |
MIP-1α-CCR1 ( Ki = 1 nM ); RANTES-CCR1 ( Ki = 2.8 nM ); MCP-3-CCR1 ( Ki = 5.5 nM )
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| Enzyme Assay |
BX471 (also known as ZK-811752) is a novel, oral and non-peptide CCR1 (CC chemokine receptor-1) antagonist that has a Ki of 1 nM for human CCR1. It may be helpful in the management of chronic inflammatory conditions. Compared to CCR2, CCR5, and CXCR4, BX471 shows a 250-fold preference for CCR1. When it comes to treating autoimmune disorders, CCR1 is a top therapeutic target.
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| Cell Assay |
BX471 (0.1–10 μM) inhibits shear-resistant and RANTES-mediated adhesion on IL-1β-activated microvascular endothelium in shear flow in isolated blood monocytes in a dose-dependent manner. Additionally, T cells' RANTES-mediated adhesion to activated endothelium is inhibited by BX471. With a Ki of 215±46 nM, BX471 can also, in a concentration-dependent manner, replace 125I-MIP-1α/CCL3 binding to mouse CCR1. BX471 inhibits the Ca2+ transients induced by MIP-1α/CCL3 in both human and mouse CCR1, with IC50 values of 5.8±1 nM and 198±7 nM, respectively, as concentrations of the compound increase. The ability of BX 471 to block several CCR1-mediated processes, such as leukocyte migration, extracellular acidification rate increase, Ca2+mobilization, and CD11b expression, makes it a strong functional antagonist. BX 471 exhibits a selectivity for CCR1 that is more than 10,000 times greater than that of 28 G-protein-coupled receptors.
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| References |
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| Molecular Formula |
C21H24CLFN4O3
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| Molecular Weight |
434.89
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| Exact Mass |
434.15
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| Elemental Analysis |
C, 58.00; H, 5.56; Cl, 8.15; F, 4.37; N, 12.88; O, 11.04
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| CAS # |
217645-70-0
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| Related CAS # |
BX471 hydrochloride; 288262-96-4
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| Appearance |
Solid powder
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| SMILES |
C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F
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| InChi Key |
XQYASZNUFDVMFH-CQSZACIVSA-N
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| InChi Code |
InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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| Chemical Name |
[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
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| Synonyms |
ZK811752; ZK 811752; ZK-811752; BX471; BX 471; BX-471
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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) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.75 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.78 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (4.78 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. Solubility in Formulation 4: 5 mg/mL (11.50 mM) in 50% PEG300 50% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2994 mL | 11.4972 mL | 22.9943 mL | |
| 5 mM | 0.4599 mL | 2.2994 mL | 4.5989 mL | |
| 10 mM | 0.2299 mL | 1.1497 mL | 2.2994 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.
| NCT Number | Recruitment | interventions | Conditions | Sponsor/Collaborators | Start Date | Phases |
| NCT00185341 | Completed | Drug: Placebo Drug: CCR1-Antagonist (BAY86-5047, ZK811752) |
Endometriosis | Bayer | February 2005 | Phase 2 |
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