isopropyl[[(3-aminophenyl)sulfonyl](3-chlorophenyl)amino]acetate | 868620-17-1

• 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: isopropyl[[(3-aminophenyl)sulfonyl](3-chlorophenyl)amino]acetate
• 英文别名: propan-2-yl 2-(N-(3-aminophenyl)sulfonyl-3-chloroanilino)acetate
• CAS: 868620-17-1
• 化学式: C₁₇H₁₉ClN₂O₄S
• 分子量: 382.868
• InChiKey: PZAUAAPHOCDYLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  98.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  isopropyl[[(3-aminophenyl)sulfonyl](3-chlorophenyl)amino]acetate 、 N-CBZ-beta-丙氨酸 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 isopropyl[({3-[(3-{[(benzyloxy)carbonyl]amino}propanoyl)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
• 作为产物：
  描述：

  isopropyl{(3-chlorophenyl)[(3-nitrophenyl)sulfonyl]amino}acetate 在 水 、 铁粉 、 溶剂黄146 作用下， 反应 4.0h， 以99%的产率得到isopropyl[[(3-aminophenyl)sulfonyl](3-chlorophenyl)amino]acetate
  参考文献：
  名称：

  Sulfonyl amide inhibitors of calcium channel function

  摘要：

  化合物I的立体异构体、溶剂合物和盐类，其中：a、b、c、d、f、n、m和Ra的定义如下，是钙通道功能的抑制剂，并且在治疗依赖于钙通道的疾病，包括高血压方面具有用处。

  公开号：

  US20050245535A1

文献信息

• Sulfonyl amide inhibitors of calcium channel function
  申请人：Hangeland J. Jon

  公开号：US20050245535A1

  公开（公告）日：2005-11-03

  Compounds of formula I its stereoisomers, solvates, and salts, thereof, wherein: a, b, c, d, f, n, m and Ra are defined herein are are inhibitors of calcium channel function, and are useful in treating calcium channel-dependent disorders, including hypertension.

  化合物I的立体异构体、溶剂合物和盐类，其中：a、b、c、d、f、n、m和Ra的定义如下，是钙通道功能的抑制剂，并且在治疗依赖于钙通道的疾病，包括高血压方面具有用处。
• US7504431B2
  申请人：——

  公开号：US7504431B2

  公开（公告）日：2009-03-17
• 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.