153286-94-3Relevant articles and documents
Synthesis of Distorted Nitrogen-Doped Nanographenes by Partially Oxidative Cyclodehydrogenation Reaction
Varghese, Eldhose V.,Gao, Chen-Feng,Chang, Yu-Lun,Chen, Hsing-Yin,Chen, Chia-Hsiang
supporting information, (2022/02/23)
A series of partially fused N-doped nanographenes (2–4) are synthesized via the oxidative cyclodehydrogenation of oligoaryl-substituted dibenzo[e,l]pyrene (1), and five, six, and seven new C?C bonds are formed, respectively, implying stepwise C?C bond fusion and extended π-conjugation. Single-crystal X-ray diffraction analysis of compound 4 a revealed that the presence of sterically demanding groups hindered the formation of planar and fully fused nanographene in the oxidative cyclodehydrogenation reaction step. Optical study of compounds 2 to 4 showed that extended π-conjugation leads to a regular stepwise bathochromic shift in the absorption and emission spectra. Furthermore, the HOMO–LUMO gaps of these compounds exhibit a decrease as C?C bond formation proceeds. Thus, the optoelectronic properties of nanographenes are highly dependent on the formation of new C?C bonds in the molecular skeleton.
NOVEL CONDENSED PYRAZOLE DERIVATIVE AND MEDICAL USES THEREOF
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Paragraph 0299-0301; 0304, (2016/10/10)
PROBLEM TO BE SOLVED: To provide a preventive or therapeutic agent for mood disorder, anxiety disorder, schizophrenia, dementia, drug dependence or the like related to subtypes of metabolism type glutamate receptor (mGlu) 2 and 3. SOLUTION: There are prov
Rapid discovery of a novel series of Abl kinase inhibitors by application of an integrated microfluidic synthesis and screening platform
Desai, Bimbisar,Dixon, Karen,Farrant, Elizabeth,Feng, Qixing,Gibson, Karl R.,Van Hoorn, Willem P.,Mills, James,Morgan, Trevor,Parry, David M.,Ramjee, Manoj K.,Selway, Christopher N.,Tarver, Gary J.,Whitlock, Gavin,Wright, Adrian G.
supporting information, p. 3033 - 3047 (2013/05/22)
Drug discovery faces economic and scientific imperatives to deliver lead molecules rapidly and efficiently. Using traditional paradigms the molecular design, synthesis, and screening loops enforce a significant time delay leading to inefficient use of data in the iterative molecular design process. Here, we report the application of a flow technology platform integrating the key elements of structure-activity relationship (SAR) generation to the discovery of novel Abl kinase inhibitors. The platform utilizes flow chemistry for rapid in-line synthesis, automated purification, and analysis coupled with bioassay. The combination of activity prediction using Random-Forest regression with chemical space sampling algorithms allows the construction of an activity model that refines itself after every iteration of synthesis and biological result. Within just 21 compounds, the automated process identified a novel template and hinge binding motif with pIC50 > 8 against Abl kinase - both wild type and clinically relevant mutants. Integrated microfluidic synthesis and screening coupled with machine learning design have the potential to greatly reduce the time and cost of drug discovery within the hit-to-lead and lead optimization phases.
