2-Hydroxy-14-(hydroxymethyl)-3-(2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-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-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

• 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: 2-Hydroxy-14-(hydroxymethyl)-3-(2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-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-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
• 英文别名: 2-hydroxy-14-(hydroxymethyl)-3-(2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-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-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
• 化学式: C₃₂H₃₂N₆O₇S₄
• 分子量: 740.9
• InChiKey: QCRXJIVWNFOEFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  49
• 可旋转键数：
  3
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  267
• 氢给体数：
  5
• 氢受体数：
  13

文献信息

• EPIDITHIODIOXOPIPERAZINE COMPOUND OR ITS DERIVATIVES, AND THE USE THEREOF
  申请人：EWHA University-Industry Collaboration Foundation

  公开号：US20160222031A1

  公开（公告）日：2016-08-04

  The present invention relates to an epidithiodioxopiperazine derivative represented by the following Chemical Formula 1 or its reduced derivative; a method for preparing a compound represented by Chemical Formula 1 having improved intracellular permeability and mimicking the activity of 2-Cys-Prx in its reduced form in the cells; a pharmaceutical composition for preventing or treating vascular diseases comprising an epidithiodioxopiperazine compound or its derivatives or pharmaceutically acceptable salts thereof as an active ingredient; a drug delivery device for local administration including the pharmaceutical composition; and a pharmaceutical composition for inhibiting melanoma metastasis comprising the epidithiodioxopiperazine compound or its derivatives or pharmaceutically acceptable salts thereof as an active ingredient.

  本发明涉及以下化学式1所表示的表皮二硫二氧哌嗪衍生物或其还原衍生物；一种制备化学式1所表示的化合物的方法，该方法具有改善细胞内渗透性并在其还原形式下模拟2-Cys-Prx在细胞中的活性；一种预防或治疗血管疾病的制药组合物，包括表皮二硫二氧哌嗪化合物或其衍生物或其药学上可接受的盐作为活性成分；一种用于局部给药的药物递送装置，包括该制药组合物；以及一种抑制黑色素瘤转移的制药组合物，包括表皮二硫二氧哌嗪化合物或其衍生物或其药学上可接受的盐作为活性成分。