12-[2-(15-Methyl-7,8-dihydro-6H-[1,4]diazepino[1,2-a;4,3-a']diindol-14-yl)-acetylamino]-dodecanoic acid methyl ester | 289629-89-6

• 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: 12-[2-(15-Methyl-7,8-dihydro-6H-[1,4]diazepino[1,2-a;4,3-a']diindol-14-yl)-acetylamino]-dodecanoic acid methyl ester
• CAS: 289629-89-6
• 化学式: C₃₅H₄₅N₃O₃
• 分子量: 555.761
• InChiKey: YPGLQDXHXGGMQK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.71
• 重原子数：
  41.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  65.26
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  12-[2-(15-Methyl-7,8-dihydro-6H-[1,4]diazepino[1,2-a;4,3-a']diindol-14-yl)-acetylamino]-dodecanoic acid methyl ester 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 12-[[2-(21-Methyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,15,17,19-octaen-3-yl)acetyl]amino]dodecanoic acid
  参考文献：
  名称：

  Development of novel telomerase inhibitors based on a Bisindole unit

  摘要：

  Telomerase is the enzyme that elongates telomere repeat at the ends of a chromosome. As high telomerase activity is observed in most cancer cells, inhibitors of human telomerase have been expected as new chemotherapeutic agents for cancer. We describe here the discovery of novel inhibitors with IC50 values in the submicromolar range. The structure of the novel inhibitors will be useful as a scaffold for construction of the library in the search for telomerase inhibitors. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00002-6
• 作为产物：
  描述：

  methyl 12-aminododecanoate 在 potassium tert-butylate 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 12-[2-(15-Methyl-7,8-dihydro-6H-[1,4]diazepino[1,2-a;4,3-a']diindol-14-yl)-acetylamino]-dodecanoic acid methyl ester
  参考文献：
  名称：

  Development of novel telomerase inhibitors based on a Bisindole unit

  摘要：

  Telomerase is the enzyme that elongates telomere repeat at the ends of a chromosome. As high telomerase activity is observed in most cancer cells, inhibitors of human telomerase have been expected as new chemotherapeutic agents for cancer. We describe here the discovery of novel inhibitors with IC50 values in the submicromolar range. The structure of the novel inhibitors will be useful as a scaffold for construction of the library in the search for telomerase inhibitors. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00002-6