7228-40-2

Basic information

• Product Name: N,N,N-triethylpropan-1-aminium
• CAS NO: 7228-40-2
• Molecular Formula: C₉H₂₂N
• Molecular Weight: 144.2771
• Mol File: 7228-40-2.mol
• Article Data: 8

Chemical Properties

• CAS DataBase Reference: N,N,N-triethylpropan-1-aminium(CAS DataBase Reference)
• NIST Chemistry Reference: N,N,N-triethylpropan-1-aminium(7228-40-2)
• EPA Substance Registry System: N,N,N-triethylpropan-1-aminium(7228-40-2)

Safety Data

• Hazardous Substances Data: 7228-40-2(Hazardous Substances Data)

Upstream product

• 7797-83-3 2H-benzo[d]1,3-dioxolane-4-carbaldehyde 
• 917-54-4 methyllithium 
• 75-16-1 methylmagnesium bromide 
• 450-95-3 2-fluoroacetophenone 
• 6698-13-1 4-bromo-benzo[1,3]dioxole 
• 75-07-0 acetaldehyde 

Relevant articles and documents

Structure-activity relationships for analogs of the tuberculosis drug bedaquiline with the naphthalene unit replaced by bicyclic heterocycles

Replacing the naphthalene C-unit of the anti-tuberculosis drug bedaquiline with a range of bicyclic heterocycles of widely differing lipophilicity gave analogs with a 4.5-fold range in clogP values. The biological results for these compounds indicate on average a lower clogP limit of about 5.0 in this series for retention of potent inhibitory activity (MIC90s) against M.tb in culture. Some of the compounds also showed a significant reduction in inhibition of hERG channel potassium current compared with bedaquiline, but there was no common structural feature that distinguished these.

Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4)

The tyrosine kinase EphB4 is an attractive target for drug design because of its recognized role in cancer-related angiogenesis. Recently, a series of commercially available xanthine derivatives were identified as micromolar inhibitors of EphB4 by high-throughput fragment-based docking into the ATP-binding site of the kinase domain. Here, we have exploited the binding mode obtained by automatic docking for the optimization of these EphB4 inhibitors by chemical synthesis. Addition of only two heavy atoms, methyl and hydroxyl groups, to compound 4 has yielded the single-digit nanomolar inhibitor 66, with a remarkable improvement of the ligand efficiency from 0.26 to 0.37 kcal/(mol per non-hydrogen atom). Compound 66 shows very high affinity for a few other tyrosine kinases with threonine as gatekeeper residue (Abl, Lck, and Src). On the other hand, it is selective against kinases with a larger gatekeeper. A 45 ns molecular dynamics (MD) simulation of the complex of EphB4 and compound 66 provides further validation of the binding mode obtained by fragment-based docking. 2009 American Chemical Society.

BENZOFURAN DERIVATIVES USEFUL FOR TREATING HYPER-PROLIFERATIVE DISORDERS

The invention relates to novel heterocycles of formula (I), processes for their preparation and their use for preparing medicaments for the treatment or prophylaxis of disorders, especially of hyperproliferative disorders.