Purvalanol B

Base Information

• Chemical Name: Purvalanol B
• CAS No.: 212844-54-7
• Molecular Formula: C₂₀H₂₅ClN₆O₃
• Molecular Weight: 432.91
• DSSTox Substance ID: DTXSID201317921
• Nikkaji Number: J1.402.392E
• Wikidata: Q27088484
• Pharos Ligand ID: 27WNQAPQ1G92
• Metabolomics Workbench ID: 52528
• ChEMBL ID: CHEMBL23254
• Mol file: 212844-54-7.mol

Synonyms:purvalanol B

Chemical Property of Purvalanol B

Chemical Property:

• Vapor Pressure: 2.37E-18mmHg at 25°C
• Melting Point: 58.5 °C
• Boiling Point: 660.6°Cat760mmHg
• PKA: 2.81±0.25(Predicted)
• Flash Point: 353.3°C
• PSA: 125.19000
• Density: 1.43g/cm³
• LogP: 4.07720
• Storage Temp.: −20°C
• Solubility.: DMSO: 37 mg/mL, soluble
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 432.1676664
• Heavy Atom Count: 30
• Complexity: 583

Purity/Quality:

97% ^*data from raw suppliers

Purvalanol B ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
• Isomeric SMILES: CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
• Description: Cyclin-dependent kinases (CDKs) are key regulators of cell cycle progression and are therefore promising targets for cancer therapy. Purvalanol B is a CDK inhibitor that most potently inhibits Cdk2/cyclin A, Cdk2/cyclin E, Cdk5/p35, and Cdk2/cyclin B (IC50s = 6, 9, 6, and 6 nM, respectively). It is inactive against Cdk4/cyclin D1 as well as several other protein kinases. Purvalanol B is a 2,6,9-trisubstituted purine that, at micromolar doses, inhibits the growth of parasites, including Plasmodium.
• Uses: Cyclin-dependent kinases (CDKs) are key regulators of cell cycle progression and are therefore promising targets for cancer therapy. Purvalanol B is a CDK inhibitor that most potently inhibits Cdk2/cyclin A, Cdk2/cyclin E, Cdk5/p35, and Cdk2/cyclin B (IC50s = 6, 9, 6, and 6 nM, respectively). It is inactive against Cdk4/cyclin D1 as well as several other protein kinases. Purvalanol B is a 2,6,9-trisubstituted purine that, at micromolar doses, inhibits the growth of parasites, including Plasmodium. Purvalanol B is a potent cyclin-dependent kinase 2 (CDK2) inhibitor. These cyclin-dependent kinases play key roles in the regulation of the cell cycle and small molecules that inhibit these proteins have therapeutic potential against various proliferative and neurodegenerative disorders.

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