(S)-1-((1-methylpyrrolidin-2-yl)methyl)-N-tritylhydrazine-1-carbothioamide | 1265568-45-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: (S)-1-((1-methylpyrrolidin-2-yl)methyl)-N-tritylhydrazine-1-carbothioamide
• CAS: 1265568-45-3
• 化学式: C₂₆H₃₀N₄S
• 分子量: 430.617
• InChiKey: URBDNWQZQCOUSR-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.12
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  44.53
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 (S)-1-((1-methylpyrrolidin-2-yl)methyl)-N-tritylhydrazine-1-carbothioamide 在 三氟乙酸 、 溶剂黄146 作用下， 以 二氯甲烷 、 乙醇 、 水 为溶剂， 生成 1-[(E)-[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
  参考文献：
  名称：

  A novel series of IKKβ inhibitors part II: Description of a potent and pharmacologically active series of analogs

  摘要：

  A novel series of (E)-1-((2-(1-methyl-1H-imidazol-5-yl) quinolin-4-yl) methylene) thiosemicarbazides was discovered as potent inhibitors of IKK beta. In this Letter we document our efforts at further optimization of this series, culminating in 2 with submicromolar potency in a HWB assay and efficacy in a CIA mouse model. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.125
• 作为产物：
  描述：

  [(2S)-1-methylpyrrolidin-2-yl]methylhydrazine 、 异硫氰酸三苯基甲基酯 以60%的产率得到(S)-1-((1-methylpyrrolidin-2-yl)methyl)-N-tritylhydrazine-1-carbothioamide
  参考文献：
  名称：

  A novel series of IKKβ inhibitors part II: Description of a potent and pharmacologically active series of analogs

  摘要：

  A novel series of (E)-1-((2-(1-methyl-1H-imidazol-5-yl) quinolin-4-yl) methylene) thiosemicarbazides was discovered as potent inhibitors of IKK beta. In this Letter we document our efforts at further optimization of this series, culminating in 2 with submicromolar potency in a HWB assay and efficacy in a CIA mouse model. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.125