[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-18-methyl-14-[[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentoxy]carbonyloxymethyl]-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-18-methyl-14-[[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentoxy]carbonyloxymethyl]-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate
• 化学式: C₇₆H₉₆N₁₀O₂₄S₆
• 分子量: 1726.05
• InChiKey: XADDYAPRXQSBRW-OOGJEXFRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  116
• 可旋转键数：
  45
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  517
• 氢给体数：
  4
• 氢受体数：
  30

反应信息

• 作为产物：
  描述：

  [5-[2-[2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonochloridate 、 (1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione 在 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 以64%的产率得到[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-18-methyl-14-[[5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentoxy]carbonyloxymethyl]-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate
  参考文献：
  名称：

  Substituted pyrazino[1′,2′:1 ,5]pyrrolo[2,3-b]-indole-1,4-diones for cancer treatment

  摘要：

  本申请提供了一种I-a和/或I-b式化合物，或其药学上可接受的盐，其中变量在说明书中定义。本发明的化合物可用于治疗包括癌症在内的各种疾病。

  公开号：

  US09353150B2

文献信息

• Substituted pyrazino[1′,2′:1 ,5]pyrrolo[2,3-b]indole-1,4-diones for cancer treatment
  申请人：Massachusetts Institute of Technology

  公开号：US10220099B2

  公开（公告）日：2019-03-05

  The synthesis of various pyrazino[1′,2′:1,5]pyrrolo[2,3-b]-indole-1,4-dione analogs has been successfully implemented in the present application. From these efforts, compounds having the structure of Formula I-c: or a pharmaceutically acceptable salt, tautomer, or stereoisomer thereof, wherein R1, R2, R4-R8, R3′, R6′, and n are as defined herein, are provided. These biologically active derivatives have been further used to prepare cell-specific drug conjugates effective in treating various diseases including cancer.

  本申请成功合成了各种吡嗪并[1′,2′:1,5]吡咯并[2,3-b]-吲哚-1,4-二酮类似物。通过这些努力，制备出了具有式 I-c 结构的化合物： 或其药学上可接受的盐、同系物或立体异构体，其中 R1、R2、R4-R8、R3′、R6′ 和 n 如本文所定义。这些具有生物活性的衍生物已被进一步用于制备细胞特异性药物共轭物，可有效治疗包括癌症在内的各种疾病。
• COMPOUNDS, CONJUGATES AND COMPOSITIONS OF EPIPOLYTHIODIKETOPIPERAZINES AND POLYTHIODIKETOPIPERAZINES
  申请人：Massachusetts Institute of Technology

  公开号：US20160354483A1

  公开（公告）日：2016-12-08

  The present application provides, among other things, compounds, compositions and methods for treating various diseases including cancer.
• [EN] COMPOUNDS, CONJUGATES AND COMPOSITIONS OF EPIPOLYTHIODIKETOPIPERAZINES AND POLYTHIODIKETOPIPERAZINES<br/>[FR] COMPOSÉS, CONJUGUÉS ET COMPOSITIONS D'ÉPIPOLYTHIODICÉTOPIPÉRAZINES ET DE POLYTHIODICÉTOPIPÉRAZINES
  申请人：MASSACHUSETTS INST TECHNOLOGY

  公开号：WO2014089177A2

  公开（公告）日：2014-06-12

  The present application provides, among other things, compounds, compositions and methods for treating various diseases including cancer.