220001-53-6

Basic information

• Product Name: 2H-1-Benzopyran-2-one, 7-(phenylmethoxy)-4-(trifluoromethyl)-
• CAS NO: 220001-53-6
• Molecular Formula: C17H11F3O3
• Molecular Weight: 320.268
• Mol File: 220001-53-6.mol
• Article Data: 5

Chemical Properties

• CAS DataBase Reference: 2H-1-Benzopyran-2-one, 7-(phenylmethoxy)-4-(trifluoromethyl)-(CAS DataBase Reference)
• NIST Chemistry Reference: 2H-1-Benzopyran-2-one, 7-(phenylmethoxy)-4-(trifluoromethyl)-(220001-53-6)
• EPA Substance Registry System: 2H-1-Benzopyran-2-one, 7-(phenylmethoxy)-4-(trifluoromethyl)-(220001-53-6)

Safety Data

• Hazardous Substances Data: 220001-53-6(Hazardous Substances Data)

Upstream product

• 108-46-3 recorcinol 
• 575-03-1 7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one 
• 100-39-0 benzyl bromide 
• 3769-41-3 3-Benzyloxyphenol 
• 372-31-6 ethyl 4,4,4-trifluoroacetoacetate 

Downstream Products

• 575-03-1 7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one 

Relevant articles and documents

QSAR analysis of the inhibition of recombinant CYP 3A4 activity by structurally diverse compounds using a genetic algorithm-combined partial least squares method

Purpose. To develop a quantitative structure/activity relationship (QSAR) model for predicting drug-CYP 3A4 interactions. Method. The inhibitory effect of 53 structurally diverse drugs on the metabolism of 7-benzyloxy-4-trifluoromethyl coumarin (BFC) by recombinant CYP 3A4 was evaluated using a rapid microtiter plate assay. For each drug, a total of 220 two-dimensional topological indices were calculated using Molconn-Z software. Using a genetic algorithm-based partial least squares (GA-PLS) method, the desired descriptors were automatically selected to maximize the predictability of the IC50 values. Results. The IC50 values of the drugs tested ranged from 9 nM to 2 mM. Based on the GA-PLS method, five principal components derived from 20 Molconn-Z descriptors were found to be effective for QSAR modeling. Interestingly, these descriptors suggested that the molecular size would be an important factor in determining drug-CYP 3A4 interactions). In the leave-one-out prediction, the rpred and the standard error of prediction (s) were 0.754 and 0.787, respectively. Even in an external validation, the predictions were in good agreement with experimental values (rpred = 0.744, s = 0.769, n = 9). Conclusions. The proposed model, in which two-dimensional topological descriptors were used as molecular descriptors, was able to predict drug-CYP 3A4 interactions with reasonable accuracy.

Benzopyrone or quinolinone compound and application thereof

The invention discloses a benzopyrone or quinolinone compound and application thereof in preparation of a medicine for treating prostatic cancer, and belongs to the field of medicines. The benzopyroneand quinolinone compound with the structural formula as shown in the formula (I) has obvious antagonistic activity on androgen receptors and also has inhibitory activity on prostate cancer cells which do not express the androgen receptors. Therefore, the compound can be used as an androgen receptor antagonist to be applied to treatment of diseases related to androgen receptors or treatment of various metastatic prostate cancers, and a new choice is provided for development of drugs for treating prostate cancers.

Coumarin-based CYP3A fluorescent assay reagents

Novel fluorescent substrates of human cytochrome P450 enzymes are provided. Also provided are methods for their manufacture and use. These substrates are useful in assessing cytochrome P450 enzyme activity and in selecting compounds which inhibit cytochrome P450 enzyme activity and, in particular, for identifying potential adverse drug interactions which are mediated by inhibition of cytochrome P450 enzyme activity. The compounds are particularly useful for assessing cytochrome P450 CYP3A enzyme activity.