(S,S)-2-[1-(1-(Benzyloxycarbonyl)-4-(N-naphth-1-yl-carbamoyl)piperazine-2-yl)-ethylamino]-4-[5-(pyridin-4-yl)benzimidazol-1-yl]pyrimidine | 317365-80-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (S,S)-2-[1-(1-(Benzyloxycarbonyl)-4-(N-naphth-1-yl-carbamoyl)piperazine-2-yl)-ethylamino]-4-[5-(pyridin-4-yl)benzimidazol-1-yl]pyrimidine
• 英文别名: benzyl (2S)-4-(naphthalen-1-ylcarbamoyl)-2-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxylate
• CAS: 317365-80-3
• 化学式: C₄₁H₃₇N₉O₃
• 分子量: 703.803
• InChiKey: CNHWSUNPPYTXBN-AIJWEMPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  53
• 可旋转键数：
  9
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  130
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (S,S)-2-[1-(1-(Benzyloxycarbonyl)-4-(N-naphth-1-yl-carbamoyl)piperazine-2-yl)-ethylamino]-4-[5-(pyridin-4-yl)benzimidazol-1-yl]pyrimidine 在 氢溴酸 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Disubstituted pyrimidines as Lck inhibitors

  摘要：

  We have developed a family of 4-benzimidazolyl-N-piperazinethyl-pyrimidin-2-amines that are subnanomolar inhibitors of Lck. A subset of these Lck inhibitors, with heterocyclic substituents at the benzimidazole C5, are also low-nanomolar inhibitors of cellular IL2 release. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.102
• 作为产物：
  描述：

  、 1-Alapha-萘异氰酸酯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 (S,S)-2-[1-(1-(Benzyloxycarbonyl)-4-(N-naphth-1-yl-carbamoyl)piperazine-2-yl)-ethylamino]-4-[5-(pyridin-4-yl)benzimidazol-1-yl]pyrimidine
  参考文献：
  名称：

  Disubstituted pyrimidines as Lck inhibitors

  摘要：

  We have developed a family of 4-benzimidazolyl-N-piperazinethyl-pyrimidin-2-amines that are subnanomolar inhibitors of Lck. A subset of these Lck inhibitors, with heterocyclic substituents at the benzimidazole C5, are also low-nanomolar inhibitors of cellular IL2 release. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.102

文献信息

• SRC kinase inhibitor compounds
  申请人：Merck & Co., Inc.

  公开号：US06316444B1

  公开（公告）日：2001-11-13

  Pyrimidine compounds (Formula I), or their pharmaceutically acceptable salts, hydrates, solvates, crystal forms and individual diastereomers, and pharmaceutical compositions including the same, which are inhibitors of tyrosine kinase enzymes, and as such are useful in the prophylaxis and treatment of protein tyrosine kinase-associated disorders, such as immune diseases, hyperproliferative disorders and other diseases in which inappropriate protein kinase action is believed to play a role, such as cancer, angiogensis, atheroscelerosis, graft rejection, rheumatoid arthritis and psoriasis.

  嘌呤衍生物化合物（公式I），或其药学上可接受的盐、水合物、溶剂合物、晶体形态和个别对映体，以及包括它们的药物组合物，是酪氨酸激酶酶抑制剂，因此在预防和治疗蛋白酪氨酸激酶相关疾病方面非常有用，例如免疫性疾病、过度增生性疾病和其他被认为不适当的蛋白激酶作用可能起作用的疾病，如癌症、血管生成、动脉粥样硬化、移植排斥、类风湿性关节炎和牛皮癣。
• US6316444B1
  申请人：——

  公开号：US6316444B1

  公开（公告）日：2001-11-13
• Disubstituted pyrimidines as Lck inhibitors
  作者：Julianne A. Hunt、Richard T. Beresis、Joung L. Goulet、Mark A. Holmes、Xinfang J. Hong、Ernest Kovacs、Sander G. Mills、Rowena D. Ruzek、Frederick Wong、Jeffrey D. Hermes、Young-Whan Park、Scott P. Salowe、Lisa M. Sonatore、Lin Wu、Andrea Woods、Dennis M. Zaller、Peter J. Sinclair

  DOI：10.1016/j.bmcl.2009.07.102

  日期：2009.9

  We have developed a family of 4-benzimidazolyl-N-piperazinethyl-pyrimidin-2-amines that are subnanomolar inhibitors of Lck. A subset of these Lck inhibitors, with heterocyclic substituents at the benzimidazole C5, are also low-nanomolar inhibitors of cellular IL2 release. (C) 2009 Elsevier Ltd. All rights reserved.