4-[2-[2-[[(6aS,8E)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]pyridin-4-yl]oxyethyl]-N-[2-[2-(ethylamino)-2-oxoethyl]sulfanyl-2-methylpropyl]piperazine-1-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 4-[2-[2-[[(6aS,8E)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]pyridin-4-yl]oxyethyl]-N-[2-[2-(ethylamino)-2-oxoethyl]sulfanyl-2-methylpropyl]piperazine-1-carboxamide
• 化学式: C₅₂H₆₃N₉O₉S
• 分子量: 990.2
• InChiKey: BTCSQUUXJGNTMO-SUXIDDTPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  71
• 可旋转键数：
  18
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  233
• 氢给体数：
  3
• 氢受体数：
  14

文献信息

• Conjugates of Pyrrolo[1,4]Benzodiazepine Dimers As Anticancer Agents
  申请人：Sanofi

  公开号：US20140155590A1

  公开（公告）日：2014-06-05

  The present invention relates to pyrrolo[1,4]benzodiazepine (PBD) dimer conjugates, to the compositions comprising them and to their therapeutic application, in particular as anticancer agents. The invention also relates to the process for the preparation of the conjugates, to their application as anticancer agents and to the dimers themselves.

  本发明涉及吡咯并[1,4]苯二氮平（PBD）二聚物偶联物，以及包含它们的组合物和它们的治疗应用，特别是作为抗癌剂。本发明还涉及制备偶联物的过程，它们作为抗癌剂的应用以及二聚体本身。