2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[3-[phenyl-[2-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]carbamoyl]-1H-indol-3-yl]methyl]-1H-indole-2-carbonyl]hydrazinyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid | 424838-61-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[3-[phenyl-[2-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]carbamoyl]-1H-indol-3-yl]methyl]-1H-indole-2-carbonyl]hydrazinyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 424838-61-9
• 化学式: C₅₇H₇₄N₁₄O₁₆
• 分子量: 1211.3
• InChiKey: FQPQLGDNQVHGRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -12.4
• 重原子数：
  87
• 可旋转键数：
  21
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  398
• 氢给体数：
  12
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  苯甲醛 在 吡啶 、 盐酸 、 一水合肼 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 74.0h， 生成 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[3-[phenyl-[2-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]carbamoyl]-1H-indol-3-yl]methyl]-1H-indole-2-carbonyl]hydrazinyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of 68Ga labeled bis-DOTA-3,3′-(benzylidene)-bis-(1H-indole-2-carbohydrazide) as a PET tracer for in vivo visualization of necrosis

  摘要：

  The aim of the present study was to develop a Ga-68 labeled bis-DOTA derivative of benzylidene-bis-indole and compare the in vivo stability and biodistribution with that of the previously reported bis-DTPA derivate for in vivo imaging of necrosis using PET. Uptake of the tracer was evaluated in a mouse model of Fas-mediated hepatic apoptosis in correlation with histochemical stainings. The novel Ga-68 labeled tracer showed an improved in vivo stability and could therefore be used for selective non-invasive imaging of necrotic cell death using PET. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.127

文献信息

• Substituted bis-indole derivatives useful as contrast agents, pharmaceutical compositions containing them and intermediates for producing them
  申请人：——

  公开号：US20040053911A1

  公开（公告）日：2004-03-18

  Metal-complexable substituted bis-indole derivatives comprising the structure shown in formula (I) hereunder: enantiomers and pharmaceutically acceptable salts thereof and metal complexes thereof, wherein L, R 1 , R 2 , R 3 , C 1 , C 2 , m, n, p, q and r are as defined in claim 1 for use as constrats agents.

  具有以下式子（I）所示结构的金属络合取代双吲哚衍生物：其对映体、药学上可接受的盐及其金属络合物，其中L、R1、R2、R3、C1、C2、m、n、p、q和r如权利要求1所定义，用作造影剂。
• US7081472B2
  申请人：——

  公开号：US7081472B2

  公开（公告）日：2006-07-25