(R,S)-1-[2-(3'-Cyano-biphenyl-4-yl)-4cyclopentylamino-butyl]-3-(3,5-dichloro-phenyl)urea | 862709-88-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (R,S)-1-[2-(3'-Cyano-biphenyl-4-yl)-4cyclopentylamino-butyl]-3-(3,5-dichloro-phenyl)urea
• 英文别名: 1-[2-(3'-Cyano-biphenyl-4-yl)-4cyclopentylamino-butyl]-3-(3,5-dichloro-phenyl)urea；1-[2-(3''-Cyano-biphenyl-4-yl)-4-cyclopentylamino-butyl]-3-(3,5-dichloro-phenyl)-urea；1-[2-[4-(3-cyanophenyl)phenyl]-4-(cyclopentylamino)butyl]-3-(3,5-dichlorophenyl)urea
• CAS: 862709-88-4；862709-92-0；463936-50-7
• 化学式: C₂₉H₃₀Cl₂N₄O
• 分子量: 521.489
• InChiKey: RYPZVGLJDMWATJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  77
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  丙烯酰碘 、 3,5-二氯苯异氰酸酯 、 3-氰基苯硼酸 、 环戊胺 、 alkaline earth salt of/the/ methylsulfuric acid 生成 (R,S)-1-[2-(3'-Cyano-biphenyl-4-yl)-4cyclopentylamino-butyl]-3-(3,5-dichloro-phenyl)urea
  参考文献：
  名称：

  Discovery and SAR of 4-amino-2-biarylbutylurea MCH 1 receptor antagonists through solid-phase parallel synthesis

  摘要：

  4-Amino-2-arylbutylbenzamides such as 1 were identified as micromolar MCH 1 receptor (MCH1R) antagonists via screening using a scintillation proximity assay based on [I-125]-MCH binding to recombinant, human MCH1R. Subsequent lead optimization efforts using solid-phase parallel synthesis resulted in the defined structure activity relationships and the identification of 4-amino-2-biarylbutylureas, such as 11g, as potent single digit nanomolar MCH1R antagonists. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.039

文献信息

• [EN] ARYL AND BIARYL COMPOUNDS HAVING MCH MODULATORY ACTIVITY<br/>[FR] COMPOSES D'ARYLE ET DE BIARYLE AYANT UNE ACTIVITE MODULATRICE DE MCH
  申请人：PHARMACOPEIA INC

  公开号：WO2002076929A1

  公开（公告）日：2002-10-03

  In one embodiment, this invention provides a novel class of compounds as antagonists of the MCH receptor, methods of preparing such compounds, pharmaceutical compositions containing one or more of the compounds, methods of preparing pharmaceutical formulations comprising one or more such compounds, and methods of treatment, prevention or amelioration or one or more of diseases associated with the MCH receptor. An illustrative inventive compound is shown here.

  在一种实施方式中，本发明提供了一类新型化合物作为MCH受体拮抗剂，制备这种化合物的方法，含有一种或多种这种化合物的药物组合物，制备包含一种或多种这种化合物的药物配方的方法，以及治疗、预防或改善与MCH受体相关的一种或多种疾病的方法。这里展示了一种有创造性的化合物。
• ARYL AND BIARYL COMPOUNDS HAVING MCH MODULATORY ACTIVITY
  申请人：PHARMACOPEIA, INC.

  公开号：EP1370520A1

  公开（公告）日：2003-12-17
• US7034056B2
  申请人：——

  公开号：US7034056B2

  公开（公告）日：2006-04-25
• Discovery and SAR of 4-amino-2-biarylbutylurea MCH 1 receptor antagonists through solid-phase parallel synthesis
  作者：Tao Guo、Rachael C. Hunter、Huizhong Gu、Laura L. Rokosz、Tara M. Stauffer、Doug W. Hobbs

  DOI：10.1016/j.bmcl.2005.05.039

  日期：2005.8

  4-Amino-2-arylbutylbenzamides such as 1 were identified as micromolar MCH 1 receptor (MCH1R) antagonists via screening using a scintillation proximity assay based on [I-125]-MCH binding to recombinant, human MCH1R. Subsequent lead optimization efforts using solid-phase parallel synthesis resulted in the defined structure activity relationships and the identification of 4-amino-2-biarylbutylureas, such as 11g, as potent single digit nanomolar MCH1R antagonists. (c) 2005 Elsevier Ltd. All rights reserved.