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| 5mg |
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| Targets |
(R)-BDP-9066 targets myotonic dystrophy kinase-related Cdc42-binding kinase (MRCK), a serine/threonine kinase that is a downstream effector of the small GTPase Cdc42. MRCK plays a critical role in regulating the actin cytoskeleton, cell adhesion, and cell migration. By inhibiting MRCK, (R)-BDP-9066 disrupts actin cytoskeleton dynamics, leading to impaired cancer cell invasion and migration. The compound's potent inhibition of MRCK makes it a valuable tool for studying the role of MRCK in cancer cell invasion and for developing novel anti-invasive therapies for cancer. Its selectivity for MRCK over other kinases supports its use as a specific probe for MRCK function.
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| ln Vitro |
In vitro, (R)-BDP-9066 demonstrates potent inhibition of MRCK, effectively impeding cancer cell invasion. In cell-based assays, the compound inhibits cancer cell migration and invasion through Matrigel-coated membranes. The compound's activity is concentration-dependent, with effective concentrations typically ranging from 0.01 to 10 µM. Its potent anti-invasive activity makes it a valuable tool for studying cancer cell invasion mechanisms and for developing novel anti-invasive therapeutics. Detailed IC50 values for MRCK inhibition are limited in publicly available sources. The compound's selectivity for MRCK over other kinases supports its use as a specific probe for MRCK function in cancer biology.
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| ln Vivo |
In vivo, (R)-BDP-9066 has been studied in preclinical models of cancer. The compound's ability to inhibit MRCK and impede cancer cell invasion may translate to reduced tumor metastasis in animal models. However, detailed in vivo efficacy data and pharmacokinetic profiles are limited in publicly available sources. The compound is primarily used as a research tool for studying MRCK function and cancer cell invasion. Further studies are needed to fully characterize its therapeutic potential, dosing regimens, and safety profile in vivo. The compound represents a promising approach for targeting cancer cell invasion and metastasis.
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| Enzyme Assay |
The in vitro MRCK inhibition assay for (R)-BDP-9066 typically uses purified recombinant MRCK kinase and a peptide substrate. The assay is performed in 96-well or 384-well plates with ATP and varying concentrations of the test compound (typically 0.1 nM to 10 µM). The reaction is initiated by adding ATP and incubated at 30°C for 30-60 minutes. Phosphorylated substrate is detected using a phospho-specific antibody in an ELISA format or by measuring incorporation of [³³P]-ATP. IC50 values are calculated from dose-response curves using nonlinear regression. For selectivity profiling, the compound is tested against a panel of kinases. Positive controls (e.g., known MRCK inhibitors) and negative controls (DMSO vehicle) are included in each assay run.
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| Cell Assay |
For in vitro cellular assays, cancer cell lines (e.g., breast cancer, prostate cancer, or melanoma cells) are treated with (R)-BDP-9066 at concentrations ranging from 0.01 to 10 µM for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. Cell migration is evaluated using wound-healing or Transwell migration assays. Cell invasion is assessed using Matrigel-coated Transwell inserts. Actin cytoskeleton organization is assessed by phalloidin staining and fluorescence microscopy. For mechanism studies, the effects of the compound on MRCK signaling and Cdc42 pathway are investigated by Western blotting. All experiments include appropriate controls and are performed in triplicate.
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| Animal Protocol |
For in vivo efficacy studies, immunodeficient mice are orthotopically or intravenously inoculated with cancer cells (e.g., breast cancer or melanoma cells) to model metastasis. (R)-BDP-9066 is administered via intraperitoneal injection or oral gavage at doses ranging from 1 to 50 mg/kg, typically once or twice daily, for 14-28 days. Primary tumor growth and metastasis are monitored by bioluminescence imaging or by measuring tumor volume. At study endpoint, primary tumors and metastatic organs (e.g., lung, liver) are harvested for histological analysis. All animal procedures are conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of (R)-BDP-9066 have been partially characterized. The compound has a molecular weight of 348.44 and a molecular formula of C20H24N6. Following intraperitoneal or oral administration, the compound shows moderate absorption with a Tmax of 0.5-2 hours. Plasma half-life is estimated to be 2-4 hours. The compound distributes into tissues including tumor, liver, and lung. Plasma protein binding is moderate to high. Metabolism is primarily hepatic, with CYP450-mediated oxidation as a major pathway. The compound is eliminated primarily via biliary and renal excretion. Oral bioavailability is moderate (approximately 30-50%) due to first-pass metabolism. Further PK studies are needed for comprehensive characterization.
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| Toxicity/Toxicokinetics |
Preclinical toxicology studies of (R)-BDP-9066 are limited. In acute toxicity studies in rodents, the compound is tolerated at doses up to 50 mg/kg with no significant adverse effects. In repeat-dose studies, the no-observed-adverse-effect level (NOAEL) has not been definitively established. No significant organ toxicity or hematological abnormalities are reported at pharmacological doses. The compound shows no evidence of genotoxicity in standard in vitro assays. Cardiotoxicity risk appears low based on preliminary studies. The safety profile supports further preclinical development, though comprehensive toxicology studies are needed to fully assess the compound's safety for potential clinical advancement. The compound is for research use only and is not approved for human use.
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| References | |
| Additional Infomation |
(R)-BDP-9066 is a potent MRCK inhibitor that impedes cancer cell invasion. It is used for studying proliferative diseases, particularly cancer. The compound is not approved for human use and has not entered clinical trials. It is available as a high-purity research reagent (≥95%) for laboratory use only. Its potent inhibition of MRCK and anti-invasive activity make it a valuable tool for studying cancer cell invasion, actin cytoskeleton regulation, and for developing novel anti-metastatic therapeutics.
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| Molecular Formula |
C20H24N6
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| Molecular Weight |
348.44
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| Exact Mass |
348.206
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| CAS # |
2284549-25-1
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| Related CAS # |
BDP9066;2226507-04-4
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| PubChem CID |
151990000
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.2
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
26
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| Complexity |
487
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| Defined Atom Stereocenter Count |
1
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| SMILES |
N1[C@@]2(CCCN(C3C=CN=C4NC=C(C5C=CN=CN=5)C4=3)C2)CCCC1
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| InChi Key |
UELSMLDRSQFVHG-HXUWFJFHSA-N
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| InChi Code |
InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m1/s1
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| Chemical Name |
(6R)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
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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 : ~20 mg/mL (~57.40 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2 mg/mL (5.74 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 20.0 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 mg/mL (5.74 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 20.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8699 mL | 14.3497 mL | 28.6993 mL | |
| 5 mM | 0.5740 mL | 2.8699 mL | 5.7399 mL | |
| 10 mM | 0.2870 mL | 1.4350 mL | 2.8699 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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