(3E,6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),3,17(22),18,20-pentaene-7,10,13-trione | 1259115-48-4

• 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: (3E,6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),3,17(22),18,20-pentaene-7,10,13-trione
• CAS: 1259115-48-4
• 化学式: C₃₅H₄₃ClN₄O₃
• 分子量: 603.204
• InChiKey: HDQCCAAPFPSDRZ-NAIFQJBSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  43
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  103
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3E,6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),3,17(22),18,20-pentaene-7,10,13-trione 在 platinum(IV) oxide 、 氢气 作用下， 以 甲醇 为溶剂， 以100%的产率得到(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione
  参考文献：
  名称：

  Design and synthesis of macrocyclic indoles targeting blood coagulation cascade Factor XIa

  摘要：

  The synthesis of a series of novel macrocyclic compounds designed to target blood coagulation Factor XIa is described. The compounds were evaluated for their inhibition of a small set of serine proteases. Several compounds displayed modest activity and good selectivity for Factor XIa. Within the series, a promising lead structure for developing novel macrocyclic inhibitors of thrombin was identified. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.141
• 作为产物：
  描述：

  在 叔丁胺 作用下， 以 甲醇 为溶剂， 生成 (3E,6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),3,17(22),18,20-pentaene-7,10,13-trione
  参考文献：
  名称：

  Design and synthesis of macrocyclic indoles targeting blood coagulation cascade Factor XIa

  摘要：

  The synthesis of a series of novel macrocyclic compounds designed to target blood coagulation Factor XIa is described. The compounds were evaluated for their inhibition of a small set of serine proteases. Several compounds displayed modest activity and good selectivity for Factor XIa. Within the series, a promising lead structure for developing novel macrocyclic inhibitors of thrombin was identified. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.141

文献信息

• Design and synthesis of macrocyclic indoles targeting blood coagulation cascade Factor XIa
  作者：Stephen Hanessian、Andreas Larsson、Tomas Fex、Wolfgang Knecht、Niklas Blomberg

  DOI：10.1016/j.bmcl.2010.09.141

  日期：2010.12

  The synthesis of a series of novel macrocyclic compounds designed to target blood coagulation Factor XIa is described. The compounds were evaluated for their inhibition of a small set of serine proteases. Several compounds displayed modest activity and good selectivity for Factor XIa. Within the series, a promising lead structure for developing novel macrocyclic inhibitors of thrombin was identified. (C) 2010 Elsevier Ltd. All rights reserved.