3-pyrrolidin-1-yl-N-[3-[4-[7-[1-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]propanamide | 1400645-90-0

• 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: 3-pyrrolidin-1-yl-N-[3-[4-[7-[1-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]propanamide
• CAS: 1400645-90-0
• 化学式: C₄₀H₄₂N₁₀O₂
• 分子量: 694.839
• InChiKey: LZNHTDOJRPGWFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  52
• 可旋转键数：
  12
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  126
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2,7-萘双(三氟甲磺酸酯) 在 哌啶 、 copper(l) iodide 、 四(三苯基膦)钯 、 copper(ll) sulfate pentahydrate 、 bathophenanthrolinedispufonic acid disodium salt 、 sodium ascorbate 、 三苯基膦 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 、 叔丁醇 为溶剂， 反应 2.25h， 生成 3-pyrrolidin-1-yl-N-[3-[4-[7-[1-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]propanamide
  参考文献：
  名称：

  A novel series of G-quadruplex ligands with selectivity for HIF-expressing osteosarcoma and renal cancer cell lines

  摘要：

  A series of naphthalene derivatives with disubstituted triazole side-arms have been assembled by click chemistry. Lead compounds show a high level of selectivity for renal, osteo- and Ewing's sarcomas that express the HIF-1 alpha transcription factor. They also interact selectively with the quadruplex DNAs located in the promoter of the HIF genes and it is suggested that the mechanism of action involves inhibition of transcription by drug-mediated quadruplex stabilization in these regions. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.009

文献信息

• [EN] G-QUADRUPLEX STABILISING AGENT<br/>[FR] AGENT DE STABILISATION DE G-QUADRUPLEXE
  申请人：UNIV LONDON

  公开号：WO2012136997A1

  公开（公告）日：2012-10-11

  A compound of formula (I) (Formula (I)) wherein Ar1 is a bicyclic aryl or heteroaryl, which may be optionally substituted; X and Y are each independently a group of formula (II): (Formula (II)) L1 and L2 are each independently selected from NR3, C2H2, CH2, -O-, -S- and a bond; Ar2 and Ar3 are independently optionally substituted C5 or C6 aryl or heteroaryl; Q is selected from NH(C=O), NR3, S, O; n is an integer from 1 to 5; R1 and R2 are optionally substituted and are independently hydrogen, C1-7 alkyl, C3-20 heterocyclyl, or C5-20 aryl, or R1 and R2, taken together with the nitrogen atom to which they are attached, form a heterocyclic ring having from 3 to 8 ring atoms; R3 is H or C1-7 alkyl.

  化合物的式子（式子（I））其中Ar1是一个双环芳基或杂环芳基，可以选择性地被取代；X和Y分别是式子（II）的一个基团：（式子（II））L1和L2各自独立地选自NR3，C2H2，CH2，-O-，-S-和一个键；Ar2和Ar3独立地选择性地被取代的C5或C6芳基或杂环芳基；Q从NH（C = O），NR3，S，O中选择；n是1到5的整数；R1和R2是可选择性地被取代的，独立地是氢，C1-7烷基，C3-20杂环基或C5-20芳基，或者R1和R2与它们所连接的氮原子一起形成一个具有3到8个环原子的杂环环；R3是H或C1-7烷基。
• G-QUADRUPLEX STABILISING AGENT
  申请人：Neidle Stephen

  公开号：US20140107168A1

  公开（公告）日：2014-04-17

  A compound of formula I wherein Ar 1 is a bicyclic aryl or heteroaryl, which may be optionally substituted; X and Y are each independently a group of formula II: -L 1 -Ar 2 -L 2 -Ar 3 -Q-(CH 2)n-NR 1 R 2 L 1 and L 2 are each independently selected from NR 3 , C 2 H 2 , CH 2 , —O—, —S— and a bond; Ar 2 and Ar 3 are independently optionally substituted C 5 or C 6 aryl or heteroaryl; Q is selected from NH(C═O), NR 3 , S, O; n is an integer from 1 to 5; R 1 and R 2 are optionally substituted and are independently hydrogen, C 1-7 alkyl, C 3-20 heterocyclyl, or C 5-20 aryl, or R 1 and R 2 , taken together with the nitrogen atom to which they are attached, form a heterocyclic ring having from 3 to 8 ring atoms; R 3 is H or C 1-7 alkyl.

  化合物的化学式为I，其中Ar1是一个双环芳基或杂芳基，可以选择性地被取代；X和Y分别是式II的基团：-L1-Ar2-L2-Ar3-Q-(CH2)n-NR1R2，其中L1和L2分别独立地选自NR3、C2H2、 、—O—、—S—和键；Ar2和Ar3是独立的、可以选择性取代的C5或C6芳基或杂芳基；Q选自NH(C═O)、NR3、S、O；n是1到5的整数；R1和R2是可选择性取代的、独立的氢、C1-7烷基、C3-20杂环基或C5-20芳基，或者R1和R2与它们连接的氮原子共同形成一个具有3到8个环原子的杂环；R3是H或C1-7烷基。
• US9145377B2
  申请人：——

  公开号：US9145377B2

  公开（公告）日：2015-09-29