(12R,20aR)-N-[2-(dimethylamino)ethyl]-16-fluoro-8,13-dimethyl-2-[2-(2-naphthyl)acetyl]-6,9,14-trioxo-1,2,3,4,7,8,9,10,11,12,13,14,20,20a-tetradecahydro-6H-pyrazino[2,1-c][1,4,7,12]benzoxatriazacyclopentadecine-12-carboxamide | 1264231-30-2

• 分子结构分类: 有机化合物
• 英文名称: (12R,20aR)-N-[2-(dimethylamino)ethyl]-16-fluoro-8,13-dimethyl-2-[2-(2-naphthyl)acetyl]-6,9,14-trioxo-1,2,3,4,7,8,9,10,11,12,13,14,20,20a-tetradecahydro-6H-pyrazino[2,1-c][1,4,7,12]benzoxatriazacyclopentadecine-12-carboxamide
• 英文别名: (4R,16R)-N-[2-(dimethylamino)ethyl]-21-fluoro-12,17-dimethyl-6-(2-naphthalen-2-ylacetyl)-10,13,18-trioxo-2-oxa-6,9,12,17-tetrazatricyclo[17.4.0.04,9]tricosa-1(19),20,22-triene-16-carboxamide
• CAS: 1264231-30-2
• 化学式: C₃₇H₄₅FN₆O₆
• 分子量: 688.799
• InChiKey: ZVLLOWUBFDYHED-BVRKHOPBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  50
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  123
• 氢给体数：
  1
• 氢受体数：
  8

文献信息

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

  公开号：US20120202821A1

  公开（公告）日：2012-08-09

  Conformationally restricted, spatially defined 12-30 membered macrocyclic ring systems of type (I) are constituted by three distinct building blocks: an aromatic template a, a conformation modulator b and a spacer moiety c as detailed in the description and the claims. Macrocycles of type (I) are readily manufactured by parallel synthesis or combinatorial chemistry. They are designed to interact with specific biological targets. In particular, they show agonistic or antagonistic activity on the motilin receptor (MR receptor), on the serotonin receptor of subtype 5-HT 2B (5-HT 2B receptor), and on the prostaglandin F2•receptor (FP receptor). They are thus potentially useful for the treatment of hypomotility disorders of the gastrointestinal tract such as diabetic gastroparesis and constipation type irritable bowl syndrome; of CNS related diseases like migraine, schizophrenia, psychosis or depression; of ocular hypertension such as associated with glaucoma and preterm labour.

  构象受限、空间定义的12-30环大环环系统(I型)由三个不同的构建模块组成：芳香模板a、构象调节剂b和间隔基团c，如详细描述和索赔中所述。类型(I)的大环可通过并行合成或组合化学方法轻松制备。它们被设计用于与特定生物靶点相互作用。特别是，它们在胃动素受体(MR受体)、5-HT2B亚型的5-羟色胺受体(5-HT2B受体)和前列腺素F2受体(FP受体)上显示出激动或拮抗活性。因此，它们潜在地可用于治疗胃肠道低动力障碍，如糖尿病性胃轻瘫和便秘型肠易激综合征；中枢神经系统相关疾病，如偏头痛、精神分裂症、精神病或抑郁症；眼压增高，如青光眼和早产。
• 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