(1H-indol-7-yl)carbamic acid benzyl ester | 737801-80-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (1H-indol-7-yl)carbamic acid benzyl ester
• 英文别名: (1H-Indol-7-yl)-carbamic acid benzyl ester；benzyl N-(1H-indol-7-yl)carbamate
• CAS: 737801-80-8
• 化学式: C₁₆H₁₄N₂O₂
• 分子量: 266.299
• InChiKey: NHSHQNSOEFPNBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  54.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (1H-indol-7-yl)carbamic acid benzyl ester 在 吡啶 、 五氯化磷 、 氨 、 溶剂黄146 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 48.0h， 生成 2-phenyl-2H-pyrazolo[3,4-c]quinolin-4,6-diamine
  参考文献：
  名称：

  Synthesis, structure–affinity relationships, and molecular modeling studies of novel pyrazolo[3,4-c]quinoline derivatives as adenosine receptor antagonists

  摘要：

  This paper reports the study of new 2-phenyl- and 2-methylpyrazolo[3,4-c]quinolin-4-ones (series A) and 4-amines (series B), designed as adenosine receptor (AR) antagonists. The synthesized compounds bear at the 6-position various groups, with different lipophilicity and steric hindrance, that were thought to increase human A(1) and A(2A) AR affinities and selectivities, with respect to those of the parent 6-unsubstituted compounds. In series A, this modification was not tolerated since it reduced AR affinity, while in series B it shifted the binding towards the hA(1) subtype. To rationalize the observed structure-affinity relationships, molecular docking studies at A(2A)AR-based homology models of the A(1) and A(3) ARs and at the A(2A)AR crystal structure were carried out. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.05.001
• 作为产物：
  描述：

  7-氨基吲哚 、 氯甲酸苄酯 在 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 2.0h， 以96.7%的产率得到(1H-indol-7-yl)carbamic acid benzyl ester
  参考文献：
  名称：

  [EN] BICYCLIC SUBSTITUTED INDOLE-DERIVATIVE STEROID HORMONE NUCLEAR RECEPTOR MODULATORS
  [FR] MODULATEURS DE RECEPTEUR NUCLEAIRE D'HORMONES STEROIDES A BASE DE DERIVES INDOLE SUBSTITUES BICYCLIQUES

  摘要：

  本发明提供了一种化合物，其化学式为：Formula (I)；或其药学上可接受的盐，包括与适当载体、稀释剂或赋形剂组合的有效量的Formula I化合物的药物组合物，以及治疗生理障碍的方法，特别是充血性心脏病、高血压和动脉粥样硬化，包括向患者施用Formula I化合物的有效量。X-16125

  公开号：

  WO2005092854A1

文献信息

• [EN] INDOLE-DERIVATIVE MODULATORS OF STEROID HORMONE NUCLEAR RECEPTORS<br/>[FR] MODULATEURS A BASE DE DERIVES INDOLIQUES DES RECEPTEURS NUCLEAIRES DES HORMONES STEROIDES
  申请人：LILLY CO ELI

  公开号：WO2004067529A1

  公开（公告）日：2004-08-12

  The present invention provides a compound of formula I or a pharmaceutically acceptable salt thereof, pharmaceutical compositions comprising an effective amount of a compound of Formula I in combination with a suitable carrier, diluent, or excipient, and methods for treating physiological disorders, particularly congestive heart disease, comprising administering to a patient in thereof an effective amount of a compound of Formula I.

  本发明提供了一种I式化合物或其药学上可接受的盐，包括I式化合物的有效量与适当载体、稀释剂或赋形剂组合而成的药物组合物，以及治疗生理紊乱的方法，特别是充血性心脏病，包括向患者施用I式化合物的有效量。
• Bicyclic substituted indole-derivative steroid hormone nuclear receptor modulators
  申请人：Gavardinas Konstantinos

  公开号：US20070185161A1

  公开（公告）日：2007-08-09

  The present invention provides a compound of the formula: Formula (I); or a pharmaceutically acceptable salt thereof, pharmaceutical compositions comprising an effective amount of a compound of Formula I in combination with a suitable carrier, diluent, or excipient, and methods for treating physiological disorders, particularly congestive heart disease, hypertension, and atherosclerosis, comprising administering to a patient in thereof an effective amount of a compound of Formula I. X-16125

  本发明提供了公式（I）的化合物；或其药学上可接受的盐，药物组合物包括有效量的公式I的化合物与适当的载体、稀释剂或赋形剂的组合，并且用于治疗生理障碍，特别是充血性心脏病、高血压和动脉粥样硬化的方法，包括向患者施用公式I的化合物的有效量。 X-16125
• (<i>S</i>)-<i>N</i>-{3-[1-Cyclopropyl-1-(2,4-difluoro-phenyl)-ethyl]-1<i>H</i>-indol-7-yl}-methanesulfonamide: A Potent, Nonsteroidal, Functional Antagonist of the Mineralocorticoid Receptor
  作者：Michael G. Bell、Douglas L. Gernert、Timothy A. Grese、Matthew D. Belvo、Peter S. Borromeo、Sally A. Kelley、Joseph H. Kennedy、Stanley P. Kolis、Peter A. Lander、Rachel Richey、V. Scott Sharp、Gregory A. Stephenson、Jeffrey D. Williams、Hannah Yu、Karen M. Zimmerman、Mitchell I. Steinberg、Prabhakar K. Jadhav

  DOI：10.1021/jm701186z

  日期：2007.12.27

  A novel, potent series of indole analogs were recently developed as MR antagonists, culminating in 14. This compound represents the first MR antagonist in this class of molecules, exhibiting picomolar binding affinity and in vivo blood pressure lowering at pharmaceutically relevant doses.
• BICYCLIC SUBSTITUTED INDOLE-DERIVATIVE STEROID HORMONE NUCLEAR RECEPTOR MODULATORS
  申请人：ELI LILLY AND COMPANY

  公开号：EP1723105B1

  公开（公告）日：2013-05-15
• US7728150B2
  申请人：——

  公开号：US7728150B2

  公开（公告）日：2010-06-01