CJ-998 | 1062467-91-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: CJ-998
• 英文别名: trans-N-(4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)-2-naphthamide
• CAS: 1062467-91-7
• 化学式: C₂₉H₃₈N₄OS
• 分子量: 490.713
• InChiKey: QKVIHOUAEYBMIJ-OPXMRZJTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.83
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  71.25
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  trans-N-(4-(2-((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-ylamino)ethyl)cyclohexyl)-2-naphthamide 、 溴丙烷 在 caesium carbonate 、 sodium iodide 作用下， 以 乙腈 为溶剂， 反应 48.0h， 以32%的产率得到CJ-998
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Potent and Selective Ligands for the Dopamine 3 (D₃) Receptor with a Novel in Vivo Behavioral Profile

  摘要：

  A series of compounds structurally related to pramipexole were designed, synthesized, and evaluated as ligands for the dopamine 3 (D-3) receptor. Compound 12 has a K-i value of 0.41 nM to D3 and a selectivity of > 30000- and 800-fold over the D-1-like and D-2 receptors, respectively. Our in vivo functional assays showed that this compound is a partial agonist at the D-3 receptor with no detectable activity at the D-2 receptor.

  DOI：

  10.1021/jm800471h

文献信息

• Selective Ligands for the Dopamine 3 (D3) Receptor and Methods of using the Same
  申请人：Wang Shaomeng

  公开号：US20110184033A1

  公开（公告）日：2011-07-28

  Potent and selective ligands for the dopamine 3 (D 3 ) receptor are disclosed. The D3 receptor ligands have a structural formula (I) wherein X is C═O or SO 2 , R 1 is C 1-6 alkyl, R 2 is aryl, heteroaryl, aryl, —(CH 2 ) 1-3 aryl, or —(CH 2 ) 1-3 heteroaryl, and n is 0 or 1. Methods of using the D 3 receptor ligands in the treatment of diseases and conditions wherein modulation of the D 3 receptor provides a benefit also are disclosed.

  揭示了对多巴胺3（D3）受体具有强效和选择性的配体。D3受体配体具有结构式（I），其中X是C═O或SO2，R1是C1-6烷基，R2是芳基，杂环芳基，芳基，—（CH2）1-3芳基或—（CH2）1-3杂环芳基，n为0或1。还揭示了在调节D3受体提供益处的疾病和病况的治疗中使用D3受体配体的方法。
• US8283368B2
  申请人：——

  公开号：US8283368B2

  公开（公告）日：2012-10-09
• Design, Synthesis, and Evaluation of Potent and Selective Ligands for the Dopamine 3 (D₃) Receptor with a Novel in Vivo Behavioral Profile
  作者：Jianyong Chen、Gregory T. Collins、Jian Zhang、Chao-Yie Yang、Beth Levant、James Woods、Shaomeng Wang

  DOI：10.1021/jm800471h

  日期：2008.10.9

  A series of compounds structurally related to pramipexole were designed, synthesized, and evaluated as ligands for the dopamine 3 (D-3) receptor. Compound 12 has a K-i value of 0.41 nM to D3 and a selectivity of > 30000- and 800-fold over the D-1-like and D-2 receptors, respectively. Our in vivo functional assays showed that this compound is a partial agonist at the D-3 receptor with no detectable activity at the D-2 receptor.