5-(1-tert-butoxycarbonyl-pyrrolidin-3-ylamino)-indazole | 353547-80-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 5-(1-tert-butoxycarbonyl-pyrrolidin-3-ylamino)-indazole
• 英文别名: tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate
• CAS: 353547-80-5
• 化学式: C₁₆H₂₂N₄O₂
• 分子量: 302.376
• InChiKey: QBBSVKSSLYDDKV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  70.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-(1-tert-butoxycarbonyl-pyrrolidin-3-ylamino)-indazole 在 三氟乙酸 作用下， 以 氯仿 为溶剂， 生成 (1H-Indazol-5-yl)-pyrrolidin-3-yl-amine
  参考文献：
  名称：

  Design and synthesis of Rho kinase inhibitors (I)

  摘要：

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.025
• 作为产物：
  描述：

  1-Boc-3-羟基吡咯烷 在 吡啶硼烷 、 三甲基氨基磺酸 、 溶剂黄146 、 二甲基亚砜 、 三乙胺 作用下， 以 甲醇 为溶剂， 生成 5-(1-tert-butoxycarbonyl-pyrrolidin-3-ylamino)-indazole
  参考文献：
  名称：

  Design and synthesis of Rho kinase inhibitors (I)

  摘要：

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.025

文献信息

• US7217722B2
  申请人：——

  公开号：US7217722B2

  公开（公告）日：2007-05-15
• Design and synthesis of Rho kinase inhibitors (I)
  作者：Atsuya Takami、Masayuki Iwakubo、Yuji Okada、Takehisa Kawata、Hideharu Odai、Nobuaki Takahashi、Kazutoshi Shindo、Kaname Kimura、Yoshimichi Tagami、Mika Miyake、Kayoko Fukushima、Masaki Inagaki、Mutsuki Amano、Kozo Kaibuchi、Hiroshi Iijima

  DOI：10.1016/j.bmc.2004.02.025

  日期：2004.5

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.