1-[1,5-Bis[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,5-dioxopentan-2-yl]-3-(2-bromophenyl)thiourea | 1446419-93-7

• 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: 1-[1,5-Bis[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,5-dioxopentan-2-yl]-3-(2-bromophenyl)thiourea
• 英文别名: 1-[1,5-bis[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,5-dioxopentan-2-yl]-3-(2-bromophenyl)thiourea
• CAS: 1446419-93-7
• 化学式: C₃₄H₃₅BrN₈O₂S₃
• 分子量: 763.806
• InChiKey: GUEBNLWHSGROCE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  48
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  186
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  tert-butyl N-[1,5-bis[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,5-dioxopentan-2-yl]carbamate 在 N-甲基吗啉 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.75h， 生成 1-[1,5-Bis[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1,5-dioxopentan-2-yl]-3-(2-bromophenyl)thiourea
  参考文献：
  名称：

  tert-Butyl 1,5-bis(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)-1,5-dioxopentan-2-ylcarbamate urea/thiourea derivatives as potent H+/K+-ATPase inhibitors

  摘要：

  Amino acids are known to possess variable efficacy against ulceration. Considering the good antiulcer activity of amino acids, a series of urea/thiourea derivatives of glutamic acid conjugated benzisothiazole analogue 3a-u with various substituents on aryl ring were synthesized, spectroscopically characterized and evaluated for in vitro H+/K+-ATPase inhibition. Majority of the compounds possessed potency compared to that of omeprazole, a reference drug. In particular, methoxy derivatives 3p-u were the most active compounds possessing a significant 15-fold increase for para substituent thus, contributing positively to gastric H+/K+-ATPase inhibition. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.043

文献信息

• tert-Butyl 1,5-bis(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)-1,5-dioxopentan-2-ylcarbamate urea/thiourea derivatives as potent H+/K+-ATPase inhibitors
  作者：Anamika Sharma、R. Suhas、K.V. Chandana、Syeda Hajira Banu、D. Channe Gowda

  DOI：10.1016/j.bmcl.2013.05.043

  日期：2013.7

  Amino acids are known to possess variable efficacy against ulceration. Considering the good antiulcer activity of amino acids, a series of urea/thiourea derivatives of glutamic acid conjugated benzisothiazole analogue 3a-u with various substituents on aryl ring were synthesized, spectroscopically characterized and evaluated for in vitro H+/K+-ATPase inhibition. Majority of the compounds possessed potency compared to that of omeprazole, a reference drug. In particular, methoxy derivatives 3p-u were the most active compounds possessing a significant 15-fold increase for para substituent thus, contributing positively to gastric H+/K+-ATPase inhibition. (C) 2013 Elsevier Ltd. All rights reserved.