2-Cyano-2-(4-phenylsulfanyl-phenylthiocarbamoyl)-acetamide | 926907-39-3

• 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: 2-Cyano-2-(4-phenylsulfanyl-phenylthiocarbamoyl)-acetamide
• CAS: 926907-39-3
• 化学式: C₁₆H₁₃N₃OS₂
• 分子量: 327.431
• InChiKey: QJTQNBXOVUTGIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  78.91
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-Cyano-2-(4-phenylsulfanyl-phenylthiocarbamoyl)-acetamide 在 溴 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 反应 16.0h， 生成 N-cyclohexylmethyl-3-hydroxy-5-(4-phenylsulfanyl-phenylamino)-isothiazole-4-carboxamidine
  参考文献：
  名称：

  Identification of novel, selective and potent Chk2 inhibitors

  摘要：

  A series of isothiazole carboxamidine compounds were synthesized and discovered as novel and selective inhibitors for Chk2. They are not active against the related Chk1 kinase. The structure-activity relationship studies were performed on the scaffold, and enzymatic kinetic analysis showed they are simple ATP competitive inhibitors with K-i values as low as 11 nM for Chk2. Computer modeling studies were employed to comprehend the mechanism of action and SAR of these compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.067
• 作为产物：
  描述：

  4-氨基二苯基硫化物 在 氢氧化钾 、 potassium carbonate 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 2-Cyano-2-(4-phenylsulfanyl-phenylthiocarbamoyl)-acetamide
  参考文献：
  名称：

  Identification of novel, selective and potent Chk2 inhibitors

  摘要：

  A series of isothiazole carboxamidine compounds were synthesized and discovered as novel and selective inhibitors for Chk2. They are not active against the related Chk1 kinase. The structure-activity relationship studies were performed on the scaffold, and enzymatic kinetic analysis showed they are simple ATP competitive inhibitors with K-i values as low as 11 nM for Chk2. Computer modeling studies were employed to comprehend the mechanism of action and SAR of these compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.067