1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-(N-{(R)-α-[N-((S)-1-carboxy-2-(R)-hydroxypropyl)carbamoyl]-4-hydroxybenzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine | 501692-40-6

• 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: 1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-(N-{(R)-α-[N-((S)-1-carboxy-2-(R)-hydroxypropyl)carbamoyl]-4-hydroxybenzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine
• 英文别名: (2S,3R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid；(2S,3R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
• CAS: 501692-40-6
• 化学式: C₃₇H₄₈N₄O₉S₂
• 分子量: 756.942
• InChiKey: AYYWZAJMBFSYQP-NICCLAEBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  52
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  228
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  D(-)-对羟基苯甘氨酸 在 N-甲基吗啉 、 2,6-二甲基吡啶 、 硫酸 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.08h， 生成 1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-(N-{(R)-α-[N-((S)-1-carboxy-2-(R)-hydroxypropyl)carbamoyl]-4-hydroxybenzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine
  参考文献：
  名称：

  BENZOTHIAZEPINE AND BENZOTHIADIAZEPINE DERIVATIVES WITH ILEAL BILE ACID TRANSPORT (IBAT) INHIBITORY ACTIVITY FOR THE TREATMENT HYPERLIPIDAEMIA

  摘要：

  公开号：

  EP1427423B9

文献信息

• IBAT inhibitors for the treatment of liver diseases
  申请人：Albireo AB

  公开号：US10000528B2

  公开（公告）日：2018-06-19

  The present invention regards specific IBAT inhibitors useful in the prophylaxis and/or treatment of a liver disease. It also relates to compositions comprising these IBAT inhibitors, a method for treatment of the disorders and a kit comprising the substances or the compositions.

  本发明涉及可用于预防和/或治疗肝病的特异性 IBAT 抑制剂。本发明还涉及包含这些 IBAT 抑制剂的组合物、治疗疾病的方法以及包含这些物质或组合物的试剂盒。
• IBAT INHIBITORS FOR TREATMENT OF METABOLIC DISORDERS AND RELATED CONDITIONS
  申请人：Starke Ingemar

  公开号：US20120114588A1

  公开（公告）日：2012-05-10

  The present invention regards specific IBAT inhibitors with improved effect in prophylaxis and treatment of metabolic syndrome, obesity, disorders of fatty acid metabolism, glucose utilization disorders, disorders in which insulin resistance is involved, diabetes mellitus, type 1 and type 2 diabetes. It also relates to compositions comprising these IBAT inhibitors, a method for treatment of the disorders and a kit comprising the substances or the compositions.
• IBAT INHIBITORS FOR THE TREATMENT OF LIVER DISEASES
  申请人：Gillberg Per-Göran

  公开号：US20130225511A1

  公开（公告）日：2013-08-29

  The present invention regards specific IBAT inhibitors useful in the prophylaxis and/or treatment of a liver disease. It also relates to compositions comprising these IBAT inhibitors, a method for treatment of the disorders and a kit comprising the substances or the compositions.
• PHARMACEUTICAL COMBINATION COMPRISING AN IBAT INHIBITOR AND A BILE ACID BINDER
  申请人：Gillberg Per-Göran

  公开号：US20130236541A1

  公开（公告）日：2013-09-12

  The present invention relates to a combination comprising a substance with inhibiting effect on the ileal bile acid transport system (I BAT) and at least one other active substance selected from an IBAT inhibitor; an enteroendocrine peptide or enhancer thereof; a dipeptidyl peptidase-IV inhibitor; a biguanidine; an incretin mimetic; a thiazolidinone; a PPAR agonist; a HMG Co-A reductase inhibitor; a bile acid binder; and a TGR5 receptor modulator; wherein the IBAT inhibitor compound and the at least one other active substance are administered simultaneously, sequentially or separately.
• US9694018B1
  申请人：——

  公开号：US9694018B1

  公开（公告）日：2017-07-04