925913-20-8

Basic information

• Product Name: Butanoic acid, 3-methyl-, 5,5-dimethyl-3-oxo-1-cyclohexen-1-yl ester
• CAS NO: 925913-20-8
• Molecular Formula: C13H20O3
• Molecular Weight: 224.3
• Mol File: 925913-20-8.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: Butanoic acid, 3-methyl-, 5,5-dimethyl-3-oxo-1-cyclohexen-1-yl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Butanoic acid, 3-methyl-, 5,5-dimethyl-3-oxo-1-cyclohexen-1-yl ester(925913-20-8)
• EPA Substance Registry System: Butanoic acid, 3-methyl-, 5,5-dimethyl-3-oxo-1-cyclohexen-1-yl ester(925913-20-8)

Safety Data

• Hazardous Substances Data: 925913-20-8(Hazardous Substances Data)

Upstream product

• 126-81-8 dimedone 
• 108-12-3 isopentanoyl chloride 

Downstream Products

• 172611-72-2 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione 

Relevant articles and documents

Tetrahydroindazole inhibitors of CDK2/cyclin complexes

Over 50 tetrahydroindazoles were synthesized after 7-bromo-3,6,6-trimethyl-1-(pyridin-2-yl)-5,6,7,7a-tetrahydro-1H-indazol-4(3aH)-one (3) was identified as a hit compound in a high throughput screen for inhibition of CDK2 in complex with cyclin A. The activity of the most promising analogues was evaluated by inhibition of CDK2 enzyme complexes with various cyclins. Analogues 53 and 59 showed 3-fold better binding affinity for CDK2 and 2- to 10-fold improved inhibitory activity against CDK2/cyclin A1, E, and O compared to screening hit 3. The data from the enzyme and binding assays indicate that the binding of the analogues to a CDK2/cyclin complex is favored over binding to free CDK2. Computational analysis was used to predict a potential binding site at the CDK2/cyclin E1 interface.