1,1-dioxo-3-butyl-3-ethyl-5-phenyl-7-methylthio-8-(N-{α-[N'-(carboxymethyl)carbamoyl]benzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine | 549501-77-1

• 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-butyl-3-ethyl-5-phenyl-7-methylthio-8-(N-{α-[N'-(carboxymethyl)carbamoyl]benzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• 英文别名: 1,1-Dioxo-3-butyl-3-ethyl-5-phenyl-7-methylthio-8-(N-{(R)-1'-phenyl-1'-[N-(carboxymethyl)carbamoyl]methyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine；2-[[2-[[2-[(3-Butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid；2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
• CAS: 549501-77-1
• 化学式: C₃₄H₄₁N₃O₇S₂
• 分子量: 667.847
• InChiKey: XFAOBKDIVCHOHO-UHFFFAOYSA-N

物化性质

• 沸点：
  963.7±65.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  46
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  176
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1,1-Dioxo-3-butyl-3-ethyl-5-phenyl-7-methylthio-8-(N-{(R)-1'-phenyl-1'-[N-(ethoxycarbonylmethyl)carbamoyl]methyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine 以 四氢呋喃 为溶剂， 以33 mg (78%)的产率得到1,1-dioxo-3-butyl-3-ethyl-5-phenyl-7-methylthio-8-(N-{α-[N'-(carboxymethyl)carbamoyl]benzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
  参考文献：
  名称：

  Chemical compounds

  摘要：

  本发明涉及式(I)的化合物：（其中变量团如所定义）药用可接受的盐、溶剂化物、这些盐的溶剂化物以及前药及其作为回肠胆酸转运(IBAT)抑制剂用于治疗高脂血症的用途。还描述了它们的制造过程和包含它们的药物组合物。

  公开号：

  US20040067933A1

文献信息

• [EN] AMINE SALTS OF (-)-2-{`2-(4-HYDROXYPHENYL) ETHYL!-THIO}-3-`4-(2-{4-`(METHYLSULFONYL)OXY! PHENOXY}ETHYL)PHENYL! PROPANOIC ACID AND THERE USE IN MEDICINE<br/>[FR] SELS AMINE D'ACIDE (-)-2-{`2-(4-HYDROXYPHENYL)ETHYL!-THIO}-3-`4-(2-{4-`(METHYLSULFONYL)OXY!PHENOXY}ETHYL)PHENYL!PROPANOIQUE ET LEUR UTILISATION EN MEDECINE
  申请人：ASTRAZENECA AB

  公开号：WO2004113283A1

  公开（公告）日：2004-12-29

  A tert-butylamine salt, a piperazine salt, a choline salt, a tris(hydroxymethyl)methylamine salt, a lysine salt or an adamantylamine salt of (-)-2-[2-(4-hydroxyphenyl)ethyl]thio}-3-[4-(2-4-[(methylsulfonyl)oxy]phenoxy}ethyl)phenyl]propanoic acid processes for their preparation, their use in treating clinical conditions including lipid disorders (dyslipidemias) whether or not associated with insulin resistance and other manifestations of the metabolic syndrome, and pharmaceutical compositions containing them.

  一种(-)-2-[2-(4-羟基苯基)乙基]硫基}-3-[4-(2-4-[(甲磺氧基)氧基]苯氧基}乙基)苯基]丙酸的叔丁胺盐、哌嗪盐、胆碱盐、三(羟甲基)甲基胺盐、赖氨酸盐或金刚烷胺盐的制备方法，以及它们在治疗临床病症中的应用，包括与胰岛素抵抗和代谢综合征其他表现有关的脂质紊乱（脂质代谢异常），以及含有它们的药物组合物。
• Therapeutic agents
  申请人：Alstermark Lindstedt Eva-Lotte

  公开号：US20050282822A1

  公开（公告）日：2005-12-22

  The present invention provides a compound of formula I processes for preparing such compounds, their the utility in treating clinical conditions including lipid disorders (dyslipidemias) whether or not associated with insulin resistance, methods for their therapeutic use and pharmaceutical compositions containing them.

  本发明提供了一种I式化合物，以及制备这种化合物的方法，它们在治疗临床病症中的应用，包括与胰岛素抵抗有关的脂质紊乱（脂质代谢异常），以及它们的治疗用途和含有它们的药物组合物。
• [EN] POTASSIUM OR SODIUM SALT OF (-)-2-{`2-(4-HYDROXYPHENYL)ETHYL!-THIO-3-`4-(2-{4-`(METHZLSULFONZL) OXY !PHENOXY}PHENYL!PROPANOIC ACID AND THEIR USE IN MEDICINE<br/>[FR] SEL DE POTASSIUM OU DE SODIUM DE L'ACIDE (-)-2-{`2-(4-HYDROXYPHENYL)ETHYL!-THIO-3-`4-(2-{4-`(METHYLSULFONYL) OXY !PHENOXY}ETHYL)PHENYL!PROPANOIQUE ET UTILISATION DE CELUI-CI EN MEDECINE
  申请人：ASTRAZENECA AB

  公开号：WO2004113284A1

  公开（公告）日：2004-12-29

  A potassium salt or a sodium salt of (-)-2-[2-(4-hydroxyphenyl)ethyl]thio}-3-[4-(2-4-[(methylsulfonyl)oxy]phenoxy}ethyl)phenyl]propanoic acid, processes for their preparation, their use in treating clinical conditions including lipid disorders (dyslipidemias) whether or not associated with insulin resistance and other manifestations of the metabolic syndrome, and pharmaceutical compositions containing them.

  (-)-2-[2-(4-羟基苯基)乙基]硫代}-3-[4-(2-4-[(甲磺氧基)氧基]苯氧基}乙基)苯基]丙酸的钾盐或钠盐，其制备方法，它们在治疗包括脂质紊乱（脂质代谢异常）在内的临床病症中的应用，无论是否伴随胰岛素抵抗和代谢综合征的其他表现，并含有它们的药物组合物。
• [EN] DIPHENYLAZETIDINONE DERIVATIVES FOR TREATING DISORDERS OF THE LIPID METABOLISM<br/>[FR] DERIVES DE DIPHENYLAZETIDINONE POUR LE TRAITEMENT DE TROUBLES DE METABOLISME LIPIDIQUE
  申请人：ASTRAZENECA AB

  公开号：WO2004005247A1

  公开（公告）日：2004-01-15

  Compounds of formula (I): (wherein variable groups are as defined within) pharmaceutically acceptable salts, solvates, solvates of such salts and prodrugs thereof and their use as cholesterol absorption inhibitors for the treatment of hyperlipidaemia are described. Processes for their manufacture and pharmaceutical compositions containing them are also described.

  公式（I）的化合物：（其中变量基团如定义）药用可接受的盐、溶剂化合物、该类盐的溶剂化合物及其前药，以及它们作为治疗高脂血症的胆固醇吸收抑制剂的用途已经描述。还描述了它们的制备方法和含有它们的药物组合物。
• [EN] ORTHO-SUBSTITUTED BENZOIC ACID DERIVATIVES FOR THE TREATMENT OF INSULIN RESISTANCE<br/>[FR] DERIVES DE L'ACIDE BENZOIQUE ORTHO-SUBSTITUES DESTINES AU TRAITEMENT DE L'INSULINORESISTANCE
  申请人：ASTRAZENECA AB

  公开号：WO2004000790A1

  公开（公告）日：2003-12-31

  The present invention provides a compound of formula (I), wherein n is 0, 1 or 2 and R1 represents halo, a C1-4alkyl group which is optionally substituted by one or more fluoro, a C1-4alkoxy group which is optionally substituted by one or more fluoro and wherein when n is 2 the substituents R1 may be the same or different; R2 represents a C2-8alkyl group which is optionally interrupted by oxygen; Y is absent or represents methylene; and X is O or S; and pharmaceutically acceptable salts and prodrugs thereof, to processes for preparing such compounds, to their utility in treating clinical conditions associated with insulin resistance, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  本发明提供了一种化合物，其化学式为(I)，其中n为0、1或2，R1代表卤素、一种或多种氟代取代的C1-4烷基基团、一种或多种氟代取代的C1-4烷氧基基团，当n为2时，取代基R1可以相同也可以不同；R2代表一个C2-8烷基基团，可由氧原子中断；Y为不存在或代表亚甲基；X为O或S；以及其药学上可接受的盐和前药，用于制备这种化合物的方法，它们在治疗与胰岛素抵抗相关的临床病况中的用途，以及用于治疗的方法和含有它们的药物组合物。