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Chemical Structure| 20173-04-0 Chemical Structure| 20173-04-0

Structure of 20173-04-0

Chemical Structure| 20173-04-0

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Product Citations

Product Citations

Ingraham, Charles H. IV ; Stalinska, Joanna ; Carson, Sean C. ; Colley, Susan B. ; Rak, Monika ; Lassak, Adam , et al.

Abstract: Glioblastomas are highly aggressive brain tumors for which therapeutic options are very limited. In a quest for new anti-glioblastoma drugs, we focused on specific structural modifications to the benzoyl-phenoxy-acetamide (BPA) structure present in a common lipid-lowering drug, fenofibrate, and in our first prototype glioblastoma drug, PP1. Here, we propose extensive computational analyses to improve the selection of the most effective glioblastoma drug candidates. Initially, over 100 structural BPA variations were analyzed and their physicochemical properties, such as water solubility (- logS), calculated partition coefficient (ClogP), probability for BBB crossing (BBB_SCORE), probability for CNS penetration (CNS-MPO) and calculated cardiotoxicity (hERG), were evaluated. This integrated approach allowed us to select pyridine variants of BPA that show improved BBB penetration, water solubility, and low cardiotoxicity. Herein the top 24 compounds were synthesized and analyzed in cell culture. Six of them demonstrated glioblastoma toxicity with IC50 ranging from 0.59 to 3.24 µM. Importantly, one of the compounds, HR68, accumulated in the brain tumor tissue at 3.7 ± 0.5 µM, which exceeds its glioblastoma IC50 (1.17 µM) by over threefold.

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Product Details of [ 20173-04-0 ]

CAS No. :20173-04-0
Formula : C7H10N2
M.W : 122.17
SMILES Code : CNCC1=CC=CN=C1
MDL No. :MFCD00023610
InChI Key :MCSAQVGDZLPTBS-UHFFFAOYSA-N
Pubchem ID :88393

Safety of [ 20173-04-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P301+P310-P305+P351+P338

Application In Synthesis of [ 20173-04-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 20173-04-0 ]

[ 20173-04-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 20173-04-0 ]
  • [ 21512-16-3 ]
  • [ 2646-90-4 ]
  • [ 1437787-00-2 ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 20173-04-0 ]

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