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| Targets |
NSC305787 primarily targets ezrin, a member of the ERM (ezrin/radixin/moesin) family of proteins that link the actin cytoskeleton to the plasma membrane. Ezrin is involved in cellular structure, motility, and stress adaptation. NSC305787 inhibits the phosphorylation of ezrin caused by PKCΙ with an IC₅0 of 8.3 microM and has a Kd of 5.85 microM. The compound also inhibits the PKCΙ phosphorylation of moesin and radixin with IC₅0 values of 9.4 microM and 55 microM, respectively, and inhibits MBP (myelin basic protein) phosphorylation with an IC₅0 of 58.9 microM. NSC305787 reduces beta2AR expression in the cell membrane and induces intracellular vesicular or punctate expression of ezrin and beta2AR. The compound modulates actin-regulatory pathways involved in cellular structure, motility, and stress adaptation.
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| ln Vitro |
NSC305787 is an ezrin inhibitor that exhibits anti-tumor activity and a Kd of 5.85 μM. Ezrin, Moesin, Radixin, and MBP's PKCI phosphorylation is inhibited by NSC305787, with IC50 values of 8.3, 9.4, 55, and 58.9 μM, respectively. With a Kd value of 172.4 μM, NSC305787 binds to PKCI and primarily blocks ezrin T567 phosphorylation by binding to ezrin instead of PKCI kinase activity. NSC305787 (1, 10 μM) exhibits inhibitory activity against K7M2 osteosarcoma (OS) cell invasion mediated by ezrin. Moreover, NSC305787 (10 μM) inhibits the growth of OS metastasis in lung organ cultures and decreases the cell motility phenotype of zebrafish [1].
NSC305787 demonstrates potent in vitro inhibitory activity against ezrin phosphorylation. The compound inhibits the PKCΙ-induced phosphorylation of ezrin with an IC₅0 of 8.3 microM and has a binding affinity (Kd) of 5.85 microM. NSC305787 also inhibits the PKCΙ phosphorylation of moesin with an IC₅0 of 9.4 microM and radixin with an IC₅0 of 55 microM, and inhibits MBP phosphorylation with an IC₅0 of 58.9 microM. The compound reduces beta2AR expression in the cell membrane and induces intracellular vesicular or punctate expression of ezrin and beta2AR. NSC305787 has antitumor activity and can be used to study pancreatic cancer. The compound modulates actin-regulatory pathways involved in cellular structure, motility, and stress adaptation. |
| ln Vivo |
In mouse lungs, NSC305787 (0.240 mg/kg/day, intraperitoneal injection) prevents ezrin-dependent osteosarcoma from spreading [1]. In a transgenic mouse model of osteosarcoma (Osx-Cre+p53fl/flpRBfl/fl), NSC305787 (240 μg/kg, i.p.) significantly suppresses lung metastasis and seems to be more beneficial than NSC668394 in the mouse model. dynamic qualities [2].
In vivo activity data for NSC305787 are limited. As an ezrin inhibitor with antitumor activity, NSC305787 has the potential to inhibit tumor growth in vivo, particularly in pancreatic cancer models. The compound inhibits ezrin phosphorylation, reduces beta2AR expression in the cell membrane, and induces intracellular vesicular or punctate expression of ezrin and beta2AR. These effects may contribute to its antitumor activity. However, comprehensive pharmacokinetic and pharmacodynamic studies in animal models have not been extensively reported in the available literature. The compound has a molecular weight of 445.42 and a molecular formula of C2₅H30Cl2N2O. Further research is needed to establish the compound's in vivo efficacy, dosing regimens, and safety profile. |
| Enzyme Assay |
The in vitro enzyme/receptor binding assay for NSC305787 typically involves measuring its inhibitory activity against ezrin phosphorylation using kinase activity assays. The assay system includes purified ezrin protein or recombinant ezrin, PKCΙ kinase, ATP, and assay buffer (containing Tris-HCl, magnesium chloride, and calcium chloride). NSC305787 is added at varying concentrations (0.1 uM to 1 mM) and pre-incubated with the kinase before substrate addition. The reaction is incubated at 30degC for 30-60 minutes, and the phosphorylation of ezrin is detected by Western blot analysis using phospho-specific antibodies or by radioactive 32P-ATP incorporation. IC₅0 values are calculated from dose-response curves using nonlinear regression analysis. Binding affinity (Kd) is determined using surface plasmon resonance or isothermal titration calorimetry. The compound also inhibits moesin, radixin, and MBP phosphorylation.
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| Cell Assay |
The in vitro cell-based assay for NSC305787 involves culturing relevant cancer cell lines (such as pancreatic cancer cells) and treating them with varying concentrations of the compound to assess its effects on ezrin phosphorylation, cell viability, and motility. Cells are typically seeded in multi-well plates and treated with NSC305787 (0.1-100 uM) for 24-72 hours in appropriate culture media at 37degC with 5% CO2. Following treatment, ezrin phosphorylation is assessed by Western blot analysis using phospho-specific antibodies. Cell viability is assessed using MTT, CCK-8, or colony formation assays. Cell migration and invasion can be evaluated using wound healing assays or Boyden chamber assays. Additionally, the compound's effects on beta2AR expression and localization can be assessed by immunofluorescence microscopy. NSC305787 can be used to study pancreatic cancer.
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| Animal Protocol |
In vivo animal studies for NSC305787 have not been extensively documented in the literature. Based on the compound's mechanism as an ezrin inhibitor with antitumor activity, potential animal studies would typically involve administration of the compound via intraperitoneal, intravenous, or oral routes in mouse xenograft models of pancreatic cancer or other cancers. Dosing would be determined based on preliminary pharmacokinetic data and solubility profiles. Common endpoints in such studies would include evaluation of tumor growth inhibition, assessment of ezrin phosphorylation and beta2AR expression in tumor tissues, and monitoring of general toxicity parameters. However, comprehensive in vivo efficacy and toxicity studies have not been widely reported for this compound. The compound has a molecular weight of 445.42.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of NSC305787 have not been characterized in the literature. The compound has a molecular weight of 445.42 g/mol and a molecular formula of C2₅H30Cl2N2O. Its chemical structure is [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol. The compound has a purity of 99%. However, detailed pharmacokinetic parameters such as half-life, bioavailability, clearance, and volume of distribution have not been reported. The compound's physicochemical properties, including its lipophilicity and solubility, would influence its absorption, distribution, metabolism, and excretion profile. Further research is needed to characterize the compound's pharmacokinetic properties.
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| Toxicity/Toxicokinetics |
NSC305787 (CAS#: 785718-37-8) is a research-grade ezrin inhibitor with the molecular formula C2₅H30Cl2N2O and a molecular weight of 445.42. Also known as (Rac)-NSC305787, this compound is a small-molecule inhibitor of ezrin with antitumor activity. NSC305787 inhibits the phosphorylation of ezrin caused by PKCΙ with an IC₅0 of 8.3 microM and has a Kd of 5.85 microM. The compound also inhibits the PKCΙ phosphorylation of moesin (IC₅0 = 9.4 microM), radixin (IC₅0 = 55 microM), and MBP (IC₅0 = 58.9 microM). NSC305787 reduces beta2AR expression in the cell membrane and induces intracellular vesicular or punctate expression of ezrin and beta2AR. The compound can be used to study pancreatic cancer and modulates actin-regulatory pathways involved in cellular structure, motility, and stress adaptation. The compound has a purity of 99% and is intended for research purposes only. No clinical trials or regulatory approvals have been reported.
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| References |
| Molecular Formula |
C25H30CL2N2O
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| Molecular Weight |
445.4245
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| Exact Mass |
444.173
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| CAS # |
785718-37-8
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| Related CAS # |
(Rac)-NSC305787 hydrochloride;53868-26-1
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| PubChem CID |
470998
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
597.2±45.0 °C at 760 mmHg
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| Flash Point |
315.0±28.7 °C
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| Vapour Pressure |
0.0±1.8 mmHg at 25°C
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| Index of Refraction |
1.646
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| LogP |
5.73
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
30
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| Complexity |
603
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1=C([H])C(=C([H])C2=C1N=C(C([H])=C2C([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1[H])O[H])C12C([H])([H])C3([H])C([H])([H])C([H])(C([H])([H])C([H])(C3([H])[H])C1([H])[H])C2([H])[H])Cl
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| InChi Key |
YNGQUUFYBFKLNH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C25H30Cl2N2O/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25/h8-10,14-16,21,24,28,30H,1-7,11-13H2
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| Chemical Name |
[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol
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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 : ~6 mg/mL (~13.47 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.6 mg/mL (1.35 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 6.0 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: ≥ 0.6 mg/mL (1.35 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 6.0 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. View More
Solubility in Formulation 3: ≥ 0.6 mg/mL (1.35 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2451 mL | 11.2254 mL | 22.4507 mL | |
| 5 mM | 0.4490 mL | 2.2451 mL | 4.4901 mL | |
| 10 mM | 0.2245 mL | 1.1225 mL | 2.2451 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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