2-((((4S,6aR,6bS,8aS,12aS,12bR)-4-hydroxy-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]thiazol-10-yl)imino)methyl)benzonitrile | 1447238-29-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 2-((((4S,6aR,6bS,8aS,12aS,12bR)-4-hydroxy-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]thiazol-10-yl)imino)methyl)benzonitrile
• CAS: 1447238-29-0
• 化学式: C₂₈H₃₁N₃OS
• 分子量: 457.64
• InChiKey: SEQIWHFRLGIJEA-HMFPMLCJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  33.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  69.27
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-((((4S,6aR,6bS,8aS,12aS,12bR)-4-hydroxy-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]thiazol-10-yl)imino)methyl)benzonitrile 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 以100%的产率得到
  参考文献：
  名称：

  Synthesis and biological evaluation of dehydroepiandrosterone-fused thiazole, imidazo[2,1-b]thiazole, pyridine steroidal analogues

  摘要：

  A series of steroidal[17,16-b]thiazole, steroidal[1,2-b]pyridine and steroidal[17,16-d]thiazole[2,1-b]imidazo products were synthesized through a convenient and productive method. Anti-proliferation activity against EC109 (human esophageal carcinoma), EC9706 (human esophageal carcinoma) and MGC-803 (human gastric carcinoma) cell lines was examined in vitro. Among the screened compounds, several highly potential compounds were located. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2013.12.003
• 作为产物：
  描述：

  2'-Amino-thiazolo<5',4'-16,17>androsta-5,16-dien-3β-ol 、 2-氰基苯甲醛 在 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 24.0h， 以24%的产率得到2-((((4S,6aR,6bS,8aS,12aS,12bR)-4-hydroxy-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]thiazol-10-yl)imino)methyl)benzonitrile
  参考文献：
  名称：

  Synthesis and biological evaluation of dehydroepiandrosterone-fused thiazole, imidazo[2,1-b]thiazole, pyridine steroidal analogues

  摘要：

  A series of steroidal[17,16-b]thiazole, steroidal[1,2-b]pyridine and steroidal[17,16-d]thiazole[2,1-b]imidazo products were synthesized through a convenient and productive method. Anti-proliferation activity against EC109 (human esophageal carcinoma), EC9706 (human esophageal carcinoma) and MGC-803 (human gastric carcinoma) cell lines was examined in vitro. Among the screened compounds, several highly potential compounds were located. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2013.12.003