3-(3-[3-(4-trifluoromethylphenyl)-1-hydroxy-1-methyl-2-propynyl]phenyl-2-isopropoxy)propanoic acid | 478929-15-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 3-(3-[3-(4-trifluoromethylphenyl)-1-hydroxy-1-methyl-2-propynyl]phenyl-2-isopropoxy)propanoic acid
• 英文别名: 3-[3-[2-Hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid
• CAS: 478929-15-6
• 化学式: C₂₃H₂₃F₃O₄
• 分子量: 420.428
• InChiKey: NXSHXWTUDHWLSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• Carboxylic acid derivative and salt thereof
  申请人：——

  公开号：US20040102634A1

  公开（公告）日：2004-05-27

  The present invention provides a novel carboxylic acid compound, a salt thereof or a hydrate of them useful as an insulin sensitizer, and a medicament comprising the compound as an active ingredient. That is, the present invention provides a carboxylic acid compound represented by the following formula, a salt thereof, an ester thereof or a hydrate of them. 1 Wherein R 1 represents a hydrogen atom, hydroxyl group, halogen, carboxyl group, or a C 1-6 alkyl group etc., each of which may have one or more substituents; L represents a single bond, or a C 1-6 alkylene group, a C 2-6 alkenylene group or a C 2-6 alkynylene group, each of which may have one or more substituents; M represents a single bond, or a C 1-6 alkylene group, a C 2-6 alkenylene group or a C 2-6 alkynylene group, each of which may have one or more substituents; T represents a single bond, or a C 1-3 alkylene group, a C 2-3 alkenylene group or a C 2-3 alkynylene group, each of which may have one or more substituents; W represents a carboxyl group; 2 represents a single bond etc.; X represents a single bond, oxygen atom, a group represented by —NR X1 CQ 1 O— (wherein Q 1 represents an oxygen atom or sulfur atom; and R X1 represents a hydrogen atom, formyl group, or a C 1-6 alkyl group etc., each of which may have one or more substituents), —OCQ 1 NR X1 — (wherein Q 1 and R X1 are as defined above), —CQ 1 NR X1 O— (wherein Q 1 and R X1 are as defined above), ONR X1 CQ 1 — (wherein Q 1 and R X1 are as defined above), -Q 2 SO 2 — (wherein Q 2 is an oxygen atom or —NR X10 — (wherein R X10 represents a hydrogen atom, formyl group, or a C 1-6 alkyl group etc., each of which may have one or more substituents)) or —SO 2 Q 2 - (wherein Q 2 is as defined above), (wherein, provided that R X2 and R X3 , and/or R X4 and R X5 may together form a ring, Q 3 and Q 4 are the same as or different from each other and each represents an oxygen atom, (O)S(O) or NR X10 (wherein NR X10 is as defined above)); Y represents a 5- to 14-membered aromatic group etc., which may have one or more substituents and one or more hetero atoms; and the ring Z represents a 5- to 14-membered aromatic group which may have 0 to 4 substituents and one or more hetero atoms, and wherein part of the ring may be saturated.

  本发明提供了一种新型的羧酸化合物、其盐或水合物，作为胰岛素增敏剂，并且提供了一种包含该化合物作为活性成分的药物。即，本发明提供了由以下式表示的羧酸化合物、其盐、酯或水合物。其中，R1表示氢原子、羟基、卤素、羧基或C1-6烷基等，每个都可以有一个或多个取代基；L表示单键，或C1-6烷基、C2-6烯基或C2-6炔基等，每个都可以有一个或多个取代基；M表示单键，或C1-6烷基、C2-6烯基或C2-6炔基等，每个都可以有一个或多个取代基；T表示单键，或C1-3烷基、C2-3烯基或C2-3炔基等，每个都可以有一个或多个取代基；W表示羧基；2表示单键等；X表示单键、氧原子、由—NRX1CQ1O—表示的基团（其中，Q1表示氧原子或硫原子；RX1表示氢原子、甲酰基或C1-6烷基等，每个都可以有一个或多个取代基）、由—OCQ1NRX1—表示的基团（其中，Q1和RX1如上所定义）、由—CQ1NRX1O—表示的基团（其中，Q1和RX1如上所定义）、由ONRX1CQ1—表示的基团（其中，Q1和RX1如上所定义）、由-Q2SO2—表示的基团（其中，Q2是氧原子或—NRX10—（其中，RX10表示氢原子、甲酰基或C1-6烷基等，每个都可以有一个或多个取代基））或由—SO2Q2—表示的基团（其中，Q2如上所定义），（其中，假设RX2和RX3，以及RX4和RX5可以共同形成环，Q3和Q4相同或不同，每个表示氧原子、（O）S（O）或NRX10（其中，NRX10如上所定义））；Y表示5-至14-成员芳香基等，可以有一个或多个取代基和一个或多个杂原子；环Z表示5-至14-成员芳香基，可以有0至4个取代基和一个或多个杂原子，其中环的一部分可以饱和。
• CARBOXYLIC ACID DERIVATIVE AND SALT THEREOF
  申请人：Eisai Co., Ltd.

  公开号：EP1380562A1

  公开（公告）日：2004-01-14

  The present invention provides a novel carboxylic acid compound, a salt thereof or a hydrate of them useful as an insulin sensitizer, and a medicament comprising the compound as an active ingredient. That is, the present invention provides a carboxylic acid compound represented by the following formula, a salt thereof, an ester thereof or a hydrate of them. Wherein R1 represents a hydrogen atom, hydroxyl group, halogen, carboxyl group, or a C1-6 alkyl group etc., each of which may have one or more substituents; L represents a single bond, or a C1-6 alkylene group, a C2-6 alkenylene group or a C2-6 alkynylene group, each of which may have one or more substituents; M represents a single bond, or a C1-6 alkylene group, a C2-6 alkenylene group or a C2-6 alkynylene group, each of which may have one or more substituents; T represents a single bond, or a C1-3 alkylene group, a C2-3 alkenylene group or a C2-3 alkynylene group, each of which may have one or more substituents; W represents a carboxyl group; - - - represents a single bond etc. ; X represents a single bond, oxygen atom, a group represented by -NRX1CQ1O- (wherein Q1 represents an oxygen atom or sulfur atom; and RX1 represents a hydrogen atom, formyl group, or a C1-6 alkyl group etc., each of which may have one or more substituents), -OCQ1NRX1- (wherein Q1 and RX1 are as defined above), -CQ1NRx1O- (wherein Q1 and RX1 are as def ined above), ONRX1CQ1- (wherein Q1 and RX1 are as defined above), - Q2SO2- (wherein Q2 is an oxygen atom or -NRX10- (wherein RX10 represents a hydrogen atom, formyl group, or a C1-6 alkyl group etc., each of which may have one or more substituents)) or -SO2Q2- (wherein Q2 is as defined above), (wherein, provided that RX2 and RX3, and/or RX4 and RX5 may together form a ring, Q3 and Q4 are the same as or different from each other and each represents an oxygen atom, (O)S(O) or NRX10 (wherein NRX10 is as defined above)); Y represents a 5- to 14-membered aromatic group etc., which may have one or more substituents and one or more hetero atoms; and the ring Z represents a 5-to 14-membered aromatic group which may have 0 to 4 substituents and one or more hetero atoms, and wherein part of the ring may be saturated.

  本发明提供了一种可用作胰岛素增敏剂的新型羧酸化合物、其盐或其水合物，以及包含该化合物作为活性成分的药物。也就是说，本发明提供了由下式代表的羧酸化合物、其盐、其酯或它们的水合物。 其中 R1 代表氢原子、羟基、卤素、羧基或 C1-6 烷基等、L 代表单键，或 C1-6 亚烷基、C2-6 亚烯基或 C2-6 亚炔基，其中每个基团可带有一个或多个取代基；M 代表单键，或 C1-6 亚烷基、C2-6 亚烯基或 C2-6 亚炔基，其中每个基团可有一个或多个取代基； T 代表单键，或 C1-3 亚烷基、C2-3 亚烯基或 C2-3 亚炔基，其中每个基团可有一个或多个取代基； W 代表羧基； - - - 代表单键等；X 代表单键、氧原子、由 -NRX1CQ1O- 代表的基团（其中 Q1 代表氧原子或硫原子；RX1 代表氢原子、甲酰基或 C1-6 烷基等）、其中每个取代基可有一个或多个）、-OCQ1NRX1-（其中 Q1 和 RX1 如上定义）、-CQ1NRx1O-（其中 Q1 和 RX1 如上定义）、ONRX1CQ1-（其中 Q1 和 RX1 如上定义）、-Q2SO2-（其中 Q2 是氧原子或-NRX10-（其中 RX10 代表氢原子、甲酰基或 C1-6 烷基等、其中每个基团可具有一个或多个取代基））或-SO2Q2-（其中 Q2 如上定义）、 (其中，只要 RX2 和 RX3，和/或 RX4 和 RX5 可共同形成一个环，Q3 和 Q4 彼此相同或不同，且各自代表氧原子、（O）S（O）或 NRX10（其中 NRX10 如上定义））；Y 代表 5 至 14 元芳香基团等、环 Z 代表 5 至 14 元芳香基团，可具有 0 至 4 个取代基和一个或多个杂原子，其中部分环可为饱和环。
• US7544835B2
  申请人：——

  公开号：US7544835B2

  公开（公告）日：2009-06-09