文献类型：期刊文献

英文题名：Melting Point Distribution Analysis of Globally Approved and Discontinued Drugs: A Research for Improving the Chance of Success of Drug Design and Discovery

作者：Mao, Fei[1];Kong, Qingya[1];Ni, Wei[1];Xu, Xiang[1];Ling, Dazheng[1];Lu, Zhengyu[1];Li, Jian[1]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Sch Pharm, 130 Mei Long Rd, Shanghai 200237, Peoples R China

年份：2016

卷号：5

期号：4

起止页码：357

外文期刊名：CHEMISTRYOPEN

收录：;EI(收录号：20231113713982);WOS:【SCI-EXPANDED(收录号:WOS:000382743900012)】；

基金：Financial support of this research was provided by the National Natural Science Foundation of China (Grants 21222211 and 91313303), the Program for New Century Excellent Talents in University (Grant NCET-12-0853), and the "Shu Guang" project supported by the Shanghai Municipal Education Commission and Shanghai Education Development Foundation (Grant 14SG28). The Fundamental Research Funds for the Central Universities is also gratefully acknowledged.

语种：英文

外文关键词：approved drugs; discontinued drugs; drug design and discovery; drug-like properties; Lipinskis rule of five; melting point distribution

摘要：The melting point (MP), an easily accessible physical parameter, has considerable potential for the judgment of drug-like properties. However, to the best of our knowledge, there are no useful guidelines for understanding the relationship between the MP and drug-like properties. To this end, we have constructed the largest MP database (experimental value) of globally approved drugs (3164 organic small-molecule drugs) and discontinued drugs (417 organic small-molecule drugs) and subsequently extracted six subdatabases from the whole approved database and two subdatabases from the discontinued database. The MP distribution statistics and analysis of approved drugs reveal five noteworthy observations; moreover, the MP distribution statistics and analysis of discontinued drugs further supplement these criteria. In addition, the comparison of molecular weight (MW) versus MP and ClogP versus MP distributions of different classes of approved drugs indicated that the MWs and ClogP values of most drugs in the optimal MP range were not more than 500 and 5, respectively, implying the MP distribution criterion was in accordance with Lipinski's rule of five.