ethyl[{[3-({[[(benzyloxy)carbonyl](methyl)amino]acetyl}amino)phenyl]sulfonyl}(3-chlorophenyl)amino]acetate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl[{[3-({[[(benzyloxy)carbonyl](methyl)amino]acetyl}amino)phenyl]sulfonyl}(3-chlorophenyl)amino]acetate
• 英文别名: ethyl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
• 化学式: C₂₇H₂₈ClN₃O₇S
• 分子量: 574.054
• InChiKey: JQDOPFIRNIQEFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  131
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 苄氧羰酰基肌氨酸 在 N-甲基吗啉 、 N-羟基-7-氮杂苯并三氮唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 ethyl[{[3-({[[(benzyloxy)carbonyl](methyl)amino]acetyl}amino)phenyl]sulfonyl}(3-chlorophenyl)amino]acetate
  参考文献：
  名称：

  Design and SAR of selective T-type calcium channel antagonists containing a biaryl sulfonamide core

  摘要：

  T-type calcium channel antagonists were designed using a protocol involving the program SPROUT and constrained by a ComFA-based pharmacophore model. Scaffolds generated by SPROUT were evaluated based on their ability to be translated into structures that were synthetically tractable. From this exercise, a novel series of potent and selective T-type channel antagonists containing a biaryl sulfonamide core were discovered. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.103

文献信息

• Design and SAR of selective T-type calcium channel antagonists containing a biaryl sulfonamide core
  作者：Jon J. Hangeland、Daniel L. Cheney、Todd J. Friends、Stephen Swartz、Paul C. Levesque、Adam J. Rich、Lucy Sun、Terry R. Bridal、Leonard P. Adam、Diane E. Normandin、Natesan Murugesan、William R. Ewing

  DOI：10.1016/j.bmcl.2007.11.103

  日期：2008.1

  T-type calcium channel antagonists were designed using a protocol involving the program SPROUT and constrained by a ComFA-based pharmacophore model. Scaffolds generated by SPROUT were evaluated based on their ability to be translated into structures that were synthetically tractable. From this exercise, a novel series of potent and selective T-type channel antagonists containing a biaryl sulfonamide core were discovered. (c) 2007 Elsevier Ltd. All rights reserved.