4-[(E,3S)-2-[(3R,4E,9Z,12S,19Z,21E,23S,25R,26Z,29S)-29-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-3-methoxy-14,31-dioxo-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),4,9,15,18(36),19,21,26,32-nonaen-12-yl]-2-methylhex-4-en-3-yl]oxy-4-oxobutanoic acid | 1011734-55-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 4-[(E,3S)-2-[(3R,4E,9Z,12S,19Z,21E,23S,25R,26Z,29S)-29-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-3-methoxy-14,31-dioxo-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),4,9,15,18(36),19,21,26,32-nonaen-12-yl]-2-methylhex-4-en-3-yl]oxy-4-oxobutanoic acid
• CAS: 1011734-55-6
• 化学式: C₄₇H₅₈N₂O₁₄
• 分子量: 874.983
• InChiKey: JTNVQCNTSPPRFB-LROSXHSISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  63
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  223
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  丁二酸酐 、 (2Z,4E,6S,8R,9Z,12S,20R,21E,26Z,29S)-12,29-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione 在 吡啶 、 4-二甲氨基吡啶 、 盐酸 作用下， 以 水 为溶剂， 反应 96.0h， 生成 4-[(E,3S)-2-[(3R,4E,9Z,12S,19Z,21E,23S,25R,26Z,29S)-29-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-3-methoxy-14,31-dioxo-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),4,9,15,18(36),19,21,26,32-nonaen-12-yl]-2-methylhex-4-en-3-yl]oxy-4-oxobutanoic acid 、 4-[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,26Z,29S)-29-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,31-dioxo-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaen-12-yl]-2-methylhex-4-en-3-yl]oxy-4-oxobutanoic acid
  参考文献：
  名称：

  Conjugates of disorazoles and their derivatives with cell-binding molecules, novel disorazole derivatives, processes of manufacturing and uses thereof

  摘要：

  本发明提供了二氢异菊烯酮及其衍生物与细胞结合分子（如肽、蛋白质、激素、血液蛋白和抗体）结合的共轭物。本发明还提供了新的二氢异菊烯酮衍生物及制造这些共轭物和二氢异菊烯酮衍生物的方法。这些化合物可用作治疗哺乳动物的生理和/或病理状况，特别是治疗各种肿瘤的药物。

  公开号：

  EP1900742A1

文献信息

• CONJUGATES OF DISORAZOLES AND THEIR DERIVATIVES WITH CELL-BINDING MOLECULES, NOVEL DISORAZOLE DERIVATIVES, PROCESSES OF MANUFACTURING AND USES THEREOF
  申请人：Guenther Eckhard

  公开号：US20080090758A1

  公开（公告）日：2008-04-17

  The present invention provides conjugates of disorazoles and their derivatives with cell-binding molecules, such as peptides, proteins, hormones, blood proteins and antibodies. The present invention further provides novel disorazole derivatives and processes of manufacturing such conjugates and disorazole derivatives. These compounds can be used as medicaments for the treatment of physiological and/or pathophysiological conditions in mammals, in particular for the treatment of various tumors.
• US7741277B2
  申请人：——

  公开号：US7741277B2

  公开（公告）日：2010-06-22
• US8470776B2
  申请人：——

  公开号：US8470776B2

  公开（公告）日：2013-06-25
• [EN] CONJUGATES OF DISORAZOLES AND THEIR DERIVATIVES WITH CELL-BINDING MOLECULES, NOVEL DISORAZOLE DERIVATIVES, PROCESSES OF MANUFACTURING AND USES THEREOF<br/>[FR] CONJUGUÉS DE DISORAZOLES ET LEURS DÉRIVÉS AVEC DES MOLÉCULES SE FIXANT À DES CELLULES, NOUVEAUX DÉRIVÉS DE DISORAZOLE ET PROCÉDÉS DE FABRICATION ET D'UTILISATION DE CES CONJUGUÉS ET DÉRIVÉS
  申请人：AETERMA ZENTARIS GMBH

  公开号：WO2008028934A1

  公开（公告）日：2008-03-13

  [EN] The present invention provides conjugates of disorazoles and their derivatives with cell-binding molecules, such as peptides, proteins, hormones, blood proteins and anti-bodies. The present invention further provides novel disorazole derivatives and processes of manufacturing such conjugates and disorazole derivatives. These compounds can be used as medicaments for the treatment of physiological and/or pathophysiological conditions in mammals, in particular for the treatment of various tumors.
  [FR] La présente invention concerne des conjugués de disorazoles et leurs dérivés avec des molécules se fixant à des cellules, telles que des peptides, des protéines, des hormones, des protéines sanguines et des anticorps. La présente invention concerne également de nouveaux dérivés de disorazole et des procédés destinés à la fabrication de ces conjuguées et de ces dérivés de disorazole. Ces composés peuvent être utilisés comme médicaments pour le traitement de troubles physiologiques et/ou physiopathologiques chez des mammifères, en particulier pour le traitement de diverses tumeurs.
• Conjugates of disorazoles and their derivatives with cell-binding molecules, novel disorazole derivatives, processes of manufacturing and uses thereof
  申请人：AEterna Zentaris GmbH

  公开号：EP1900742A1

  公开（公告）日：2008-03-19

  The present invention provides conjugates of disorazoles and their derivatives with cell-binding molecules, such as peptides, proteins, hormones, blood proteins and antibodies. The present invention further provides novel disorazole derivatives and processes of manufacturing such conjugates and disorazole derivatives. These compounds can be used as medicaments for the treatment of physiological and/or pathophysiological conditions in mammals, in particular for the treatment of various tumors.

  本发明提供了二氢异菊烯酮及其衍生物与细胞结合分子（如肽、蛋白质、激素、血液蛋白和抗体）结合的共轭物。本发明还提供了新的二氢异菊烯酮衍生物及制造这些共轭物和二氢异菊烯酮衍生物的方法。这些化合物可用作治疗哺乳动物的生理和/或病理状况，特别是治疗各种肿瘤的药物。