methyl (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

• 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: methyl (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
• 化学式: C₄₇H₇₅NO₁₄
• 分子量: 878.1
• InChiKey: OWXISNBCIMHRQB-CRCOJEKWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  62
• 可旋转键数：
  19
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  186
• 氢给体数：
  2
• 氢受体数：
  14

文献信息

• [EN] ANTICANCER CONJUGATE<br/>[FR] CONJUGUÉ ANTICANCÉREUX
  申请人：ADAMED SP ZOO

  公开号：WO2014141094A1

  公开（公告）日：2014-09-18

  An anticancer conjugate, which comprises a fusion protein comprising domain (a), which is the functional fragment of a sequence of soluble human TRAIL (hTRAIL) protein beginning with an amino acid at a position not lower than hTRAIL95 or a sequence having at least 70% identity with said functional fragment, domain (b) which is the sequence of an effector peptide having proapoptotic, antiangiogenic, antiproliferative or pore forming activity, and conjugation domain (d) for attachment of a chemical compound selected from the group consisting of the sequences Cys Ala Ala Ala Cys Ala Ala Cys and Cys Ala Ala Cys Ala Ala Ala Cys, and a molecule of a chemical compound Z having antiblastic activity, which is attached to said conjugation domain (d) of said fusion protein directly or via a conjugation linker L.

  一种抗癌结合物，包括融合蛋白，该融合蛋白包括以下部分：（a）功能性片段，该片段是以不低于hTRAIL95位置的氨基酸开始的可溶性人类TRAIL（hTRAIL）蛋白序列的片段，或者具有与该功能性片段至少70%同源性的序列；（b）是具有促凋亡、抗血管生成、抗增殖或形成孔活性的效应肽序列；以及（d）用于连接来自以下序列的化学化合物的结合结构域，该序列包括Cys Ala Ala Ala Cys Ala Ala Cys和Cys Ala Ala Cys Ala Ala Ala Cys，以及具有抗肿瘤活性的化学化合物Z的分子，该分子附着在所述融合蛋白的结合结构域（d）上，直接或通过结合连接物L连接。