2-(2-chloro-3,4-bis((4-methoxybenzyl)oxy)phenyl)-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole | 1338705-66-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(2-chloro-3,4-bis((4-methoxybenzyl)oxy)phenyl)-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole
• 英文别名: 2-[2-Chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole；2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole
• CAS: 1338705-66-0
• 化学式: C₂₉H₃₀ClN₃O₅
• 分子量: 536.027
• InChiKey: LIIYKGAQPHAULC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  38
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  79.1
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  C₃₉H₄₄ClN₅O₁₀S₂ 、 2-(2-chloro-3,4-bis((4-methoxybenzyl)oxy)phenyl)-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole 在 sodium iodide 、 乙酰氯 、 potassium iodide 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 反应 3.5h， 生成 C₆₈H₇₄ClN₈O₁₄S₂⁽¹⁺⁾*I^(1-)
  参考文献：
  名称：

  EP2557082

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氯-3,4-二甲氧基苯甲酸 在 伯吉斯试剂 、 三溴化硼 、 碳酸氢钠 、 potassium carbonate 、 一水合肼 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 sodium iodide 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 23.92h， 生成 2-(2-chloro-3,4-bis((4-methoxybenzyl)oxy)phenyl)-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole
  参考文献：
  名称：

  Cefiderocol (S-649266), A new siderophore cephalosporin exhibiting potent activities against Pseudomonas aeruginosa and other gram-negative pathogens including multi-drug resistant bacteria: Structure activity relationship

  摘要：

  The structure-activity relationship (SAR) for a novel series of catechol conjugated siderophore cephalosporins is described with their in vitro activities against multi-drug resistant Gram-negative pathogens including Pseudomonas aeruginosa, Acinetobacter baumannii, Stenotrophomonas maltophilia and Enterobacteriaceae. Cefiderocol (3) was one of the best molecules which displayed well-balanced and potent activities against multi-drug resistant Gram-negative pathogens including carbapenem resistant bacteria among the prepared compounds with the modified C-7 side chain and the modified C-3 side chain. Cefiderocol (3) is a highly promising parenteral cephalosporin for the treatment of multi-drug resistant Gram-negative infection. (C) 2018 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2018.06.014

文献信息

• CEPHEM COMPOUND HAVING CATECHOL GROUP
  申请人：Shionogi & Co., Ltd.

  公开号：EP2557082A1

  公开（公告）日：2013-02-13

  A compound of the formula: wherein X is -N=, -CH=, or the like; W is -CH2- or the like; U is -S- or the like; R1 and R2 are each independently hydrogen, halogen, optionally substituted lower alkyl, or the like; R3 is hydrogen or the like; each R4 is independently hydrogen, halogen, or the like; m is an integer from 0 to 2; Q is a single bond, or the like; G is -C(=O)-, or the like; D is a single bond, -NH-, or the like; and E is a cyclic quaternary ammonium group, or an ester, a protected compound at the amino on the ring in the 7-side chain, a pharmaceutically acceptable salt, or a solvate thereof.

  式中的化合物： 其中 X是-N=、-CH=或类似的物质； W 是-CH2-或类似物 U 是 -S- 或类似物； R1 和 R2 各自独立地为氢、卤素、任选取代的低级烷基或类似物； R3 是氢或类似物 每个 R4 独立地为氢、卤素或类似物； m 是 0 至 2 的整数； Q 是单键或类似物； G 是 -C(=O)- 或类似物； D 是单键、-NH- 或类似物；以及 E 是环状季铵基团、 或酯、7-侧链中环上氨基处的受保护化合物、药学上可接受的盐或其溶液。
• US9145425B2
  申请人：——

  公开号：US9145425B2

  公开（公告）日：2015-09-29
• Cefiderocol (S-649266), A new siderophore cephalosporin exhibiting potent activities against Pseudomonas aeruginosa and other gram-negative pathogens including multi-drug resistant bacteria: Structure activity relationship
  作者：Toshiaki Aoki、Hidenori Yoshizawa、Kenji Yamawaki、Katsuki Yokoo、Jun Sato、Shinya Hisakawa、Yasushi Hasegawa、Hiroki Kusano、Masayuki Sano、Hideki Sugimoto、Yasuhiro Nishitani、Takafumi Sato、Masakatsu Tsuji、Rio Nakamura、Toru Nishikawa、Yoshinori Yamano

  DOI：10.1016/j.ejmech.2018.06.014

  日期：2018.7

  The structure-activity relationship (SAR) for a novel series of catechol conjugated siderophore cephalosporins is described with their in vitro activities against multi-drug resistant Gram-negative pathogens including Pseudomonas aeruginosa, Acinetobacter baumannii, Stenotrophomonas maltophilia and Enterobacteriaceae. Cefiderocol (3) was one of the best molecules which displayed well-balanced and potent activities against multi-drug resistant Gram-negative pathogens including carbapenem resistant bacteria among the prepared compounds with the modified C-7 side chain and the modified C-3 side chain. Cefiderocol (3) is a highly promising parenteral cephalosporin for the treatment of multi-drug resistant Gram-negative infection. (C) 2018 Elsevier Masson SAS. All rights reserved.
• EP2557082
  申请人：——

  公开号：——

  公开（公告）日：——