(8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid | 1434126-29-0

• 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: (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid
• CAS: 1434126-29-0
• 化学式: C₈₇H₁₀₁F₂N₁₇O₁₄
• 分子量: 1646.86
• InChiKey: JNIBHNBSKGYRMU-DKJPPIGBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  120
• 可旋转键数：
  18
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  406
• 氢给体数：
  11
• 氢受体数：
  22

反应信息

• 作为产物：
  描述：

  tert-butyl (8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-methoxyphenyl)methylcarbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylate 在 碘代三甲硅烷 、 盐酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 48.5h， 以7%的产率得到(8S,11S,14S,17S,29S,32S,35S,38S)-38-[(3,5-difluoro-4-hydroxyphenyl)methylcarbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid
  参考文献：
  名称：

  [EN] MACROCYCLIC COMPOUNDS FOR INHIBITION OF INHIBITORS OF APOPTOSIS
  [FR] COMPOSÉS MACROCYCLIQUES POUR L'INHIBITION D'INHIBITEURS DE L'APOPTOSE

  摘要：

  这项发明通常涉及大环化合物及其治疗用途。更具体地，该发明涉及调节凋亡抑制蛋白（IAPs）活性的大环化合物和/或用于治疗癌症等医疗状况的化合物。

  公开号：

  WO2013071035A1

文献信息

• MACROCYCLIC COMPOUNDS FOR INHIBITION OF INHIBITORS OF APOPTOSIS
  申请人：Ensemble Therapeutics

  公开号：US20140309265A1

  公开（公告）日：2014-10-16

  The invention relates generally to macrocyclic compounds and their therapeutic use. More particularly, the invention relates to macrocyclic compounds that modulate the activity of inhibitors of apoptosis (IAPs) and/or are useful in the treatment of medical conditions, such as cancer.

  本发明涉及大环化合物及其治疗用途。更具体地说，本发明涉及调节凋亡抑制剂(IAPs)活性和/或用于治疗医学状况（如癌症）的大环化合物。
• [EN] MACROCYCLIC COMPOUNDS FOR INHIBITION OF INHIBITORS OF APOPTOSIS<br/>[FR] COMPOSÉS MACROCYCLIQUES POUR L'INHIBITION D'INHIBITEURS DE L'APOPTOSE
  申请人：ENSEMBLE THERAPEUTICS

  公开号：WO2013071035A1

  公开（公告）日：2013-05-16

  The invention relates generally to macrocyclic compounds and their therapeutic use. More particularly, the invention relates to macrocyclic compounds that modulate the activity of inhibitors of apoptosis (IAPs) and/or are useful in the treatment of medical conditions, such as cancer.

  这项发明通常涉及大环化合物及其治疗用途。更具体地，该发明涉及调节凋亡抑制蛋白（IAPs）活性的大环化合物和/或用于治疗癌症等医疗状况的化合物。