N-[(4S,6S,10S)-14-methyl-10-{[2-(2-naphthyl)acetyl]amino}-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.0^4,8]icosa-1(20),16,18-trien-6-yl]-2-(2-naphthyl)acetamide | 1264224-90-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: N-[(4S,6S,10S)-14-methyl-10-{[2-(2-naphthyl)acetyl]amino}-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.0^4,8]icosa-1(20),16,18-trien-6-yl]-2-(2-naphthyl)acetamide
• 英文别名: N-[(4S,6S,10S)-14-methyl-6-[(2-naphthalen-2-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-2-naphthalen-2-ylacetamide
• CAS: 1264224-90-9
• 化学式: C₄₂H₄₂N₄O₅
• 分子量: 682.819
• InChiKey: JRUZEMKOSWEOFM-LYDQXETESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  51
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  5

文献信息

• CONFORMATIONALLY CONSTRAINED, FULLY SYNTHETIC MACROCYCLIC COMPOUNDS
  申请人：Obrecht Daniel

  公开号：US20120270881A1

  公开（公告）日：2012-10-25

  Conformationally restricted, spatially defined 12-30 membered macrocyclic ring systems of formulae Ia and Ib are constituted by three distinct molecular parts: Template A, conformation Modulator B and Bridge C. These macrocycles Ia and Ib are readily manufactured by parallel synthesis or combinatorial chemistry in solution or on solid phase. They are designed to interact with a variety of specific biological target classes, examples being the agonistic or antagonistic activity on G-protein coupled receptors (GPCRs), ion channels and signal transduction pathways. In particular, these macrocycles act as antagonists of the motilin receptor, the FP receptor and the purinergic receptors P2Y 1 , as modulators of the serotonin receptor of subtype 5-HT 2B , as blockers of the voltage-gated potassium channel K v 1.3 and as inhibitors of the β-catenin-dependent “canonical” Wnt pathway. Thus they are showing great potential as medicaments for a variety of diseases.

  具有结构限制的、空间定义的12-30环的大环系统Ia和Ib由三个不同的分子部分构成：模板A、构象调节剂B和桥C。这些大环Ia和Ib可以通过并行合成或溶液中或固相上的组合化学来轻松制备。它们被设计用于与各种特定的生物靶标类相互作用，例如对G蛋白偶联受体（GPCRs）、离子通道和信号转导途径的激动或拮抗活性。特别地，这些大环作为莫蒂林受体的拮抗剂、FP受体和嘌呤受体P2Y1的调节剂、5-HT2B亚型的5-羟色胺受体的调节剂、电压门控钾通道Kv1.3的阻断剂以及β-连环蛋白依赖的“经典”Wnt途径的抑制剂。因此，它们显示出作为各种疾病药物的巨大潜力。
• US9512139B2
  申请人：——

  公开号：US9512139B2

  公开（公告）日：2016-12-06
• US9695191B2
  申请人：——

  公开号：US9695191B2

  公开（公告）日：2017-07-04