Modeling chemical reactions helps engineers virtually understand the chemistry, optimal size and design of the system, and how it interacts with other physics that may come into play. In an article, author is Mohamed, Tarek, once mentioned the application of 120-07-0, Name is 2,2-(Phenylimino)diethanol, molecular formula is C10H15NO2, molecular weight is 181.2316, MDL number is MFCD00002845, category is thiomorpholine. Now introduce a scientific discovery about this category, Electric Literature of 120-07-0.
A group of 2,4-disubstituted pyrimidine derivatives (7a-e, 8a-e and 9a-d) that possess a variety of C-2 aliphatic five-and six-membered heterocycloalkyl ring in conjunction with a C-4 arylalkylamino substituent were designed, synthesized and evaluated as cholinesterase (ChE) inhibitors. The steric and electronic properties at C-2 and C-4 positions of the pyrimidine ring were varied to investigate their effect on ChE inhibitory potency and selectivity. The structure-activity relationship (SAR) studies identified N-benzyl-2-thiomorpholinopyrimidin-4-amine (7c) as the most potent cholinesterase inhibitor (ChEI) with an IC50 = 0.33 mu M (acetylcholinesterase, AChE) and 2.30 mu M (butyrylcholinesterase, BuChE). The molecular modeling studies indicate that within the AChE active site, the C-2 thiomorpholine substituent was oriented toward the cationic active site region (Trp84 and Phe330) whereas within the BuChE active site, it was oriented toward a hydrophobic region closer to the active site gorge entrance (Ala277). Accordingly, steric and electronic properties at the C-2 position of the pyrimidine ring play a critical role in ChE inhibition. (C) 2010 Elsevier Ltd. All rights reserved.
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Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem