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| 1mg |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| Targets |
Aminopurvalanol A targets cyclin-dependent kinases (CDKs), specifically CDK1/cyclin B and CDK2/cyclin A. It acts as an ATP-competitive inhibitor, binding to the ATP-binding pocket of the kinase. The compound has been shown to inhibit CDK1 and CDK2 with IC50 values in the low micromolar range. It also inhibits CDK5 and CDK9 at higher concentrations. Inhibition of CDKs leads to cell cycle arrest, primarily at the G2/M transition, and can induce apoptosis in rapidly proliferating cells.
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| ln Vitro |
Aminopurvalanol A (5 and 40 μM; 8 hours) principally stops cells in the G2 phase of the cell cycle to prevent cell development, and at higher concentrations, it induces apoptosis [2].
In vitro, Aminopurvalanol A has been shown to potently inhibit CDK1/cyclin B and CDK2/cyclin A kinase activity. It induces cell cycle arrest at the G2/M phase in various cancer cell lines. The compound inhibits cell proliferation and induces apoptosis in a concentration-dependent manner. Aminopurvalanol A has also been shown to inhibit the phosphorylation of CDK substrates such as retinoblastoma protein (Rb). It is used in cell-based assays to study the role of CDKs in cell cycle regulation and cancer cell proliferation. |
| ln Vivo |
In vivo, Aminopurvalanol A has been studied in animal models for its antitumor activity. It has been shown to inhibit tumor growth in xenograft mouse models of various cancers. The compound is typically administered intraperitoneally or orally. In vivo studies have demonstrated its ability to induce cell cycle arrest and apoptosis in tumors. However, the clinical development of Aminopurvalanol A has been limited due to its pharmacokinetic properties and potential toxicity.
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| Enzyme Assay |
In vitro kinase assays for Aminopurvalanol A typically involve measuring the activity of recombinant CDK/cyclin complexes in the presence of varying concentrations of the compound. The kinase reaction is performed with a suitable peptide substrate and ATP. The incorporation of [32P]phosphate into the substrate or the production of ADP is measured. The IC50 value is determined from dose-response curves. The compound is typically dissolved in DMSO and diluted in kinase buffer.
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| Cell Assay |
Cell Cycle Analysis[2]
Cell Types: Human U937 Leukemia Cells Tested Concentrations: 5 and 40 μM Incubation Duration: 8 hrs (hours) Experimental Results: The number of cells with 4N DNA content increased 8 hrs (hours) after starting 5 μM treatment. 40 μM causes cell fragmentation and irregular distribution of cellular DNA, which is characteristic of apoptotic cell populations. Apoptosis analysis [2] Cell Types: Human U937 leukemia cells Tested Concentrations: 5 and 40 μM Incubation Duration: 8 hrs (hours) Experimental Results: Aminopurvalanol A at 40 μM caused apoptosis but not after starting treatment at 5 μM. In vitro cell-based studies with Aminopurvalanol A typically involve cultured cancer cell lines. Cells are treated with Aminopurvalanol A at various concentrations for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. Cell cycle analysis is performed by propidium iodide staining followed by flow cytometry. Apoptosis is evaluated by Annexin V/PI staining or by detecting caspase activity. The effect on CDK substrate phosphorylation is examined by Western blot analysis using phospho-specific antibodies. |
| Animal Protocol |
In vivo animal studies with Aminopurvalanol A are typically conducted in xenograft mouse models. Tumor-bearing mice are treated with Aminopurvalanol A via intraperitoneal or oral administration at various doses. Tumor growth is measured over time, and tumor growth inhibition is calculated. Tumor tissues are collected for histopathological analysis and for assessment of CDK activity and apoptosis markers. Pharmacokinetic studies are performed by measuring compound concentrations in plasma and tissues.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Aminopurvalanol A have been characterized in preclinical studies. The compound has moderate oral bioavailability and a relatively short half-life. It is metabolized in the liver, primarily by cytochrome P450 enzymes. Aminopurvalanol A is highly protein-bound. The compound's pharmacokinetic profile has been studied in mice and rats, with parameters such as Cmax, Tmax, half-life, and AUC being reported. However, detailed PK data may vary depending on the formulation and route of administration.
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| Toxicity/Toxicokinetics |
Aminopurvalanol A has been studied in preclinical toxicity studies. The compound's toxicity profile is typical of CDK inhibitors, with effects on rapidly dividing tissues such as bone marrow, gastrointestinal tract, and hair follicles. Hematological toxicity, including neutropenia and thrombocytopenia, has been observed. Gastrointestinal effects such as diarrhea and weight loss have also been reported. The compound is for research use only and is not approved for human therapeutic use.
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| References |
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| Additional Infomation |
Aminopurvalanol is a provalol, belonging to the monochlorobenzene class of compounds. It acts as a protein kinase inhibitor.
Aminopurvalanol A is a research compound and is not an FDA-approved drug. It is primarily used as a chemical probe to study CDK function and cell cycle regulation in cancer research. The compound has been widely cited in the scientific literature and has contributed to the understanding of CDK biology. Aminopurvalanol A is a member of the purvalanol family of CDK inhibitors and serves as a lead compound for the development of more potent and selective CDK inhibitors for cancer therapy. |
| Molecular Formula |
C19H26N7OCL
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|---|---|
| Molecular Weight |
403.90904
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| Exact Mass |
403.189
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| CAS # |
220792-57-4
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| PubChem CID |
6604931
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.4g/cm3
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| Boiling Point |
639ºC at 760mmHg
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| Flash Point |
340.2ºC
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| Vapour Pressure |
3.34E-17mmHg at 25°C
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| Index of Refraction |
1.678
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| LogP |
4.542
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
28
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| Complexity |
497
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC(=C3)N)Cl
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| InChi Key |
RAMROQQYRRQPDL-HNNXBMFYSA-N
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| InChi Code |
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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| Chemical Name |
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
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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 : ~100 mg/mL (~247.58 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.19 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: ≥ 2.5 mg/mL (6.19 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4758 mL | 12.3790 mL | 24.7580 mL | |
| 5 mM | 0.4952 mL | 2.4758 mL | 4.9516 mL | |
| 10 mM | 0.2476 mL | 1.2379 mL | 2.4758 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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