亲脂性
化学
广告
三唑
丙酮
1,2,3-三唑
立体化学
有机化学
体外
生物化学
作者
Beata Morak‐Młodawska,Małgorzata Jeleń
出处
期刊:Molecules
[MDPI AG]
日期:2022-02-13
卷期号:27 (4): 1253-1253
被引量:2
标识
DOI:10.3390/molecules27041253
摘要
The lipophilicity parameters (logPcalcd, RM0 and logPTLC) of 10 new active anticancer dipirydothiazines with a 1,2,3-triazole ring were determined theoretically using computational methods and experimentally by reversed-phase TLC. Experimental lipophilicity was assessed using mobile phases (a mixture of TRIS buffer and acetone) using a linear correlation between the RM retention parameter and the volume of acetone. The RM0 parameter was correlated with the specific hydrophobic surface b, revealing two congenerative subgroups: 1,2,3-triazole-1,6-diazaphenothiazines and 1,2,3-triazole-1,8-diazaphenothiazines hybrids. The RM0 parameter was converted into the logPTLC lipophilicity parameter using a calibration curve. The investigated compounds appeared to be moderately lipophilic. Lipophilicity has been compared with molecular descriptors and ADME properties. The new derivatives followed Lipinski's, Ghose's and Veber's rules.
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