2-氯-5-硝基苯甲脒 | 1004619-61-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氯-5-硝基苯甲脒
• 英文名称: 2-Chloro-5-nitrobenzimidamide
• 英文别名: 2-chloro-5-nitrobenzenecarboximidamide
• CAS: 1004619-61-7
• 化学式: C₇H₆ClN₃O₂
• 分子量: 199.597
• InChiKey: OZIRKNWIBVTGPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  95.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-氯-5-硝基苯甲脒 在 Ni(acac)2*xH2O 、 potassium hydrogencarbonate 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 4-氯-3-(5-苯基-1H-咪唑-2-基)-苯胺
  参考文献：
  名称：

  Design, synthesis, and structure–activity-relationship of phenyl imidazoles as potent Smoothened antagonists

  摘要：

  Through scaffold morphing of a known Smoothened antagonist Antag691, a series of novel phenyl imidazole derivatives were developed. Structure-activity-relationship studies and lead optimization led to the discovery of potent, selective and orally bioavailable Smoothened antagonist 19 that is suitable for in vivo studies. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.013
• 作为产物：
  描述：

  2-氯-5-硝基苯甲腈 在 sodium methylate 、 氯化铵 作用下， 以 甲醇 为溶剂， 生成 2-氯-5-硝基苯甲脒
  参考文献：
  名称：

  Design, synthesis, and structure–activity-relationship of phenyl imidazoles as potent Smoothened antagonists

  摘要：

  Through scaffold morphing of a known Smoothened antagonist Antag691, a series of novel phenyl imidazole derivatives were developed. Structure-activity-relationship studies and lead optimization led to the discovery of potent, selective and orally bioavailable Smoothened antagonist 19 that is suitable for in vivo studies. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.013

文献信息

• COMPOUNDS AND COMPOSITIONS AS HEDGEHOG SIGNALING PATHWAY MODULATORS
  申请人：Cheng Dai

  公开号：US20090312308A1

  公开（公告）日：2009-12-17

  The invention provides a method for modulating the activity of the hedgehog signaling pathway. In particular, the invention provides a method for inhibiting aberrant growth states resulting from phenotypes such as Ptc loss-of-function, hedgehog gain-of-function, smoothened gain-of-function or Gli gain-of-function, comprising contacting a cell with a sufficient amount of a compound of Formula I.

  本发明提供了一种调节刺猬信号通路活性的方法。具体而言，本发明提供了一种通过接触细胞与公式I化合物的足够量来抑制由Ptc功能丧失、刺猬功能增强、平滑肌增强或Gli功能增强等表型引起的异常生长状态的方法。
• US7928133B2
  申请人：——

  公开号：US7928133B2

  公开（公告）日：2011-04-19
• [EN] COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS<br/>[FR] COMPOSÉS ET COMPOSITIONS MODULANT LE MÉCANISME HEDGEHOG
  申请人：IRM LLC

  公开号：WO2008014291A2

  公开（公告）日：2008-01-31

  [EN] The invention provides a method for modulating the activity of the hedgehog signaling pathway. In particular, the invention provides a method for inhibiting aberrant growth states resulting from phenotypes such as Ptc loss-of-function, hedgehog gain-of-function, smoothened gain-of-function or Gli gain-of-function, comprising contacting a cell with a sufficient amount of a compound of Formula I.
  [FR] L'invention porte sur une méthode de modulation de l'activité du mécanisme de signalisation Hedgehog, et en particulier sur une méthode inhibant les états aberrants de croissance tels que: la perte de fonction Ptc; le gain de fonction Hedgehog; le gain de fonction de la protéine Smoothened ou gain de fonction Gli, consistant à mettre en contact une cellule avec une quantité suffisante d'un composé de formule (I).
• Design, synthesis, and structure–activity-relationship of phenyl imidazoles as potent Smoothened antagonists
  作者：Dai Cheng、Dong Han、Wenqi Gao、Qihui Jing、Jiqing Jiang、Yongqin Wan、Nathan P. Englund、Tove Tuntland、Xu Wu、Shifeng Pan

  DOI：10.1016/j.bmcl.2012.09.013

  日期：2012.11

  Through scaffold morphing of a known Smoothened antagonist Antag691, a series of novel phenyl imidazole derivatives were developed. Structure-activity-relationship studies and lead optimization led to the discovery of potent, selective and orally bioavailable Smoothened antagonist 19 that is suitable for in vivo studies. (C) 2012 Elsevier Ltd. All rights reserved.