189631-94-5

Basic information

• Product Name: Butanoic acid, 2-[(diphenylmethylene)amino]-2-ethyl-, ethyl ester
• CAS NO: 189631-94-5
• Molecular Formula: C21H25NO2
• Molecular Weight: 323.435
• Mol File: 189631-94-5.mol
• Article Data: 7

Chemical Properties

• CAS DataBase Reference: Butanoic acid, 2-[(diphenylmethylene)amino]-2-ethyl-, ethyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Butanoic acid, 2-[(diphenylmethylene)amino]-2-ethyl-, ethyl ester(189631-94-5)
• EPA Substance Registry System: Butanoic acid, 2-[(diphenylmethylene)amino]-2-ethyl-, ethyl ester(189631-94-5)

Safety Data

• Hazardous Substances Data: 189631-94-5(Hazardous Substances Data)

Upstream product

• 1013-88-3 Benzophenone imine 
• 126861-99-2 2-(Benzhydrylidene-amino)-butyric acid ethyl ester 
• 75-03-6 ethyl iodide 
• 69555-14-2 ethyl N-diphenylmethylene glycine 

Downstream Products

• 1007232-80-5 4-(2-{[1-ethyl-1-(hydroxymethyl)propyl]amino}-1,3-thiazol-4-yl)benzonitrile 
• 1007232-78-1 N-({[1-ethyl-1-(hydroxymethyl)propyl]amino}carbonothioyl)benzamide 
• 19792-52-0 2-amino-2-ethylbutan-1-ol 
• 189631-96-7 ethyl 2-amino-2-ethylbutanoate 

Relevant articles and documents

Structure-based virtual screening for insect ecdysone receptor ligands using MM/PBSA

The ecdysone receptor (EcR) is an insect nuclear receptor that is activated by the molting hormone, 20-hydroxyecdysone. Because synthetic EcR ligands disrupt the normal growth of insects, they are attractive candidates for new insecticides. In this study, the Molecular Mechanics/Poisson–Boltzmann Surface Area (MM/PBSA) method was used to predict the binding activity of EcR ligands. Validity analyses using 40 known EcR ligands showed that the binding activity was satisfactorily predicted when the ligand conformational free energy term was introduced. Subsequently, this MM/PBSA method was applied to structure-based hierarchical virtual screening, and 12 candidate compounds were selected from a database of 3.8 million compounds. Five of these compounds were active in a cell-based competitive binding assay. The most potent compound is a simple proline derivative with low micromolar binding activity, representing a valuable lead compound for further structural optimization.

Oxazolidone derivatives as PR modulators

Compounds of the following structure are described: wherein R1, R2, R5, R6, V, X, Y, Z and Q are described herein, or a pharmaceutically acceptable salt, tautomer, metabolite or prodrug thereof. These compounds are useful for treating a variety of hormone-related conditions including contraception, treating or preventing fibroids, endometriosis, dysfunctional bleeding, uterine leiomyomata, polycystic ovary syndrome, or hormone-dependent carcinomas, providing hormone replacement therapy, stimulating food intake or synchronizing estrus.

Imidazolidin-2-one derivatives useful as PR modulators

Compounds of the following structure are described: wherein R1-R6, R10, m, V, X, Y, Z and Q are described herein, or a pharmaceutically acceptable salt, tautomer, metabolite or prodrug thereof. These compounds are useful f