(S)-1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid (4-guanidino-butyl)-amide | 87925-05-1

• 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: (S)-1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid (4-guanidino-butyl)-amide
• 英文别名: (2S)-1-(2-aminoacetyl)-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
• CAS: 87925-05-1
• 化学式: C₁₂H₂₄N₆O₂
• 分子量: 284.362
• InChiKey: ZMJWMEXKUNTDAL-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.68
• 重原子数：
  20.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  137.33
• 氢给体数：
  5.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-萘磺酰氯 、 (S)-1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid (4-guanidino-butyl)-amide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-1-[2-(Naphthalene-2-sulfonylamino)-acetyl]-pyrrolidine-2-carboxylic acid (4-guanidino-butyl)-amide
  参考文献：
  名称：

  Molecular design and structure–Activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SARs), selectivity and activity in vivo. BMS-189664 (3) is identified as a potent, selective, and orally active reversible inhibitor of human alpha -thrombin which is efficacious in vivo in a mouse lethality model, and at inhibiting both arterial and venous thrombosis in cynomolgus monkey models. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00667-9
• 作为产物：
  描述：

  (S)-1-(2-(tert-butoxycarbonylamino)acetyl)pyrrolidine-2-carboxylic acid 在 N-甲基吗啉 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (S)-1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid (4-guanidino-butyl)-amide
  参考文献：
  名称：

  Molecular design and structure–Activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SARs), selectivity and activity in vivo. BMS-189664 (3) is identified as a potent, selective, and orally active reversible inhibitor of human alpha -thrombin which is efficacious in vivo in a mouse lethality model, and at inhibiting both arterial and venous thrombosis in cynomolgus monkey models. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00667-9

文献信息

• HtrA Inhibitors and CagA Inhibitors and Use Thereof
  申请人：PSOMAGEN INC.

  公开号：US20220122691A1

  公开（公告）日：2022-04-21

  The present application relates to new HtrA inhibitors and use thereof. Additionally, the present application also relates to new peptides for inhibiting CagA and use thereof.