tert-butyl (2-(N-(1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl)-4-(methylsulfonyl)benzamido)phenyl)carbamate | 1297603-65-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl (2-(N-(1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl)-4-(methylsulfonyl)benzamido)phenyl)carbamate
• CAS: 1297603-65-6
• 化学式: C₃₃H₄₅N₃O₆S
• 分子量: 611.803
• InChiKey: FSZUQMCDRLOVRZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.48
• 重原子数：
  43.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  121.88
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (2-(N-(1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl)-4-(methylsulfonyl)benzamido)phenyl)carbamate 在 三氟乙酸 作用下， 生成 N,2-dicyclohexyl-2-(2-(4-(methylsulfonyl)phenyl)-1H-benzo[d]imidazol-1-yl)acetamide
  参考文献：
  名称：

  Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes

  摘要：

  Herein we describe the synthesis and structure activity relationship of a new class of FXR agonists identified from a high-throughput screening campaign. Further optimization of the original hits led to molecules that were highly active in an LDL-receptor KO model for dyslipidemia. The most promising candidate is discussed in more detail. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.039
• 作为产物：
  描述：

  异氰环已烷 、 4-甲砜基苯甲酸 、 N-Boc-1,2-亚苯基二胺 、 环己烷基甲醛 以 甲醇 为溶剂， 生成 tert-butyl (2-(N-(1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl)-4-(methylsulfonyl)benzamido)phenyl)carbamate
  参考文献：
  名称：

  Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes

  摘要：

  Herein we describe the synthesis and structure activity relationship of a new class of FXR agonists identified from a high-throughput screening campaign. Further optimization of the original hits led to molecules that were highly active in an LDL-receptor KO model for dyslipidemia. The most promising candidate is discussed in more detail. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.039