9a-benzyl-6-[4-(methoxymethoxy)phenyl]-3-[(4-methylphenyl)sulfonyl]-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one | 851107-82-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 9a-benzyl-6-[4-(methoxymethoxy)phenyl]-3-[(4-methylphenyl)sulfonyl]-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one
• 英文别名: 9a-benzyl-6-[4-(methoxymethoxy)phenyl]-3-[(4-methylphenyl)sulfonyl]-8,9,9a,10-tetrahydroindeno-[2,1-e]indazol-7(3H)-one；9a-benzyl-6-[4-(methoxymethoxy)phenyl]-3-(4-methylphenyl)sulfonyl-9,10-dihydro-8H-indeno[2,1-e]indazol-7-one
• CAS: 851107-82-9
• 化学式: C₃₆H₃₂N₂O₅S
• 分子量: 604.726
• InChiKey: GYRMHANDPIQLEM-UHFFFAOYSA-N

物化性质

• 沸点：
  792.2±70.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  44
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  95.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  9a-benzyl-6-[4-(methoxymethoxy)phenyl]-3-[(4-methylphenyl)sulfonyl]-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以97%的产率得到9a-benzyl-6-[4-hydroxyphenyl]-3-[(4-methylphenyl)sulfonyl]-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one
  参考文献：
  名称：

  A Structure-Guided Approach to an Orthogonal Estrogen-Receptor-Based Gene Switch Activated by Ligands Suitable for in Vivo Studies

  摘要：

  A strategy to obtain a fully orthogonal estrogen-receptor-based gene switch responsive to molecules with acceptable pharmacological properties is presented. From a series of tetrahydrofluorenones active on the wild-type estrogen receptor (ER) an inactive analogue is chosen as a new lead compound. Coevolution of receptor mutants and ligands leads to an ER-based gene switch suitable for studies in animal models.

  DOI：

  10.1021/jm060516e
• 作为产物：
  描述：

  N1-(1-氧-2,3-二氢-1H-茚-5-基)乙酰胺 在 palladium on activated charcoal 四氢吡咯 、 4-二甲氨基吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 氢气 、 溴 、 sodium methylate 、 碳酸氢钠 、 nitrosonium tetrafluoroborate 、 溶剂黄146 、 三苯基膦 、 lithium chloride 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 84.5h， 生成 9a-benzyl-6-[4-(methoxymethoxy)phenyl]-3-[(4-methylphenyl)sulfonyl]-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one
  参考文献：
  名称：

  A Structure-Guided Approach to an Orthogonal Estrogen-Receptor-Based Gene Switch Activated by Ligands Suitable for in Vivo Studies

  摘要：

  A strategy to obtain a fully orthogonal estrogen-receptor-based gene switch responsive to molecules with acceptable pharmacological properties is presented. From a series of tetrahydrofluorenones active on the wild-type estrogen receptor (ER) an inactive analogue is chosen as a new lead compound. Coevolution of receptor mutants and ligands leads to an ER-based gene switch suitable for studies in animal models.

  DOI：

  10.1021/jm060516e

文献信息

• Orthogonal gene switches
  申请人：Ciliberto Gennaro

  公开号：US20070087346A1

  公开（公告）日：2007-04-19

  The present invention relates to an orthogonal gene switch for regulating the expression of a desired gene. The gene switch comprises a chimeric transcription factor that does not respond to endogenous ligands, and a ligand that is capable of activating the chimeric transcription factor but not endogenous transcription factors. The present invention also relates to the method of constructing the orthogonal gene switch.

  本发明涉及一种正交基因开关，用于调节所需基因的表达。该基因开关包括一个嵌合转录因子，不响应内源性配体，以及一种配体，能够激活嵌合转录因子，但不能激活内源性转录因子。本发明还涉及构建正交基因开关的方法。
• ORTHOGONAL GENE SWITCHES
  申请人：ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI S.P.A.

  公开号：EP1680447A2

  公开（公告）日：2006-07-19
• [EN] ORTHOGONAL GENE SWITCHES<br/>[FR] COMMUTATEURS GENIQUES ORTHOGONAUX
  申请人：ANGELETTI P IST RICHERCHE BIO

  公开号：WO2005040212A2

  公开（公告）日：2005-05-06

  The present invention relates to an orthogonal gene switch for regulating the expression of a desired gene. The gene switch comprises a chimeric transcription factor that does not respond to endogenous ligands, and a ligand that is capable of activating the chimeric transcription factor but not endogenous transcription factors. The present invention also relates to the method of constructing the orthogonal gene switch.
• A Structure-Guided Approach to an Orthogonal Estrogen-Receptor-Based Gene Switch Activated by Ligands Suitable for in Vivo Studies
  作者：Olaf Kinzel、Daniela Fattori、Ester Muraglia、Paola Gallinari、Maria Chiara Nardi、Chantal Paolini、Giuseppe Roscilli、Carlo Toniatti、Odalys Gonzalez Paz、Ralph Laufer、Armin Lahm、Anna Tramontano、Riccardo Cortese、Raffaele De Francesco、Gennaro Ciliberto、Uwe Koch

  DOI：10.1021/jm060516e

  日期：2006.9.1

  A strategy to obtain a fully orthogonal estrogen-receptor-based gene switch responsive to molecules with acceptable pharmacological properties is presented. From a series of tetrahydrofluorenones active on the wild-type estrogen receptor (ER) an inactive analogue is chosen as a new lead compound. Coevolution of receptor mutants and ligands leads to an ER-based gene switch suitable for studies in animal models.