1-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl dimethylamino-acetate

• 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-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl dimethylamino-acetate
• 英文别名: [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(dimethylamino)acetate
• 化学式: C₂₄H₂₉N₃O₄S
• 分子量: 455.578
• InChiKey: GGINPBHXMDEDPP-QGOAFFKASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  103
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (Z)-2-(3,4-dimethoxy-phenyl)-3-[5-(4-hydroxy-piperidin-1-yl)-thiophen-2-yl]-acrylonitrile 、 N,N-二甲基甘氨酸 在 吡啶 、 对甲苯磺酰氯 、 盐酸 、 水 作用下， 反应 13.0h， 以76%的产率得到1-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl dimethylamino-acetate
  参考文献：
  名称：

  EP1864972

  摘要：

  公开号：

文献信息

• BCRP/ABCG2 INHIBITOR
  申请人：Yamazaki Ryuta

  公开号：US20090253656A1

  公开（公告）日：2009-10-08

  The present invention is directed to a breast cancer resistance protein (BCRP/ABCG2) inhibitor. The BCRP inhibitor contains, as an active ingredient, an acrylonitrile derivative represented by formula (1): wherein one of R 1 and R 2 represents a cyano group and the other represents a hydrogen atom; Ar 1 represents a group selected from among the groups represented by formulas (2) to (4): and Ar 2 represents an aromatic hydrocarbon group having a condensed ring which may be substituted by a halogen atom, or a group selected from among the groups represented by the following formulas (5) to (15): or a salt thereof.

  该发明涉及一种乳腺癌耐药蛋白（BCRP/ABCG2）抑制剂。该BCRP抑制剂包含以下化合物作为活性成分，其化学式为（1）：其中R1和R2中的一个代表氰基，另一个代表氢原子；Ar1代表从以下化学式（2）至（4）中选出的一种基团：Ar2代表一种含有可能被卤素原子取代的融合环的芳香烃基团，或者从以下化学式（5）至（15）中选出的一种基团：或其盐。
• BCRP/ABCG2 inhibitor
  申请人：Yamazaki Ryuta

  公开号：US08697742B2

  公开（公告）日：2014-04-15

  A breast cancer resistance protein (BCRP/ABCG2) inhibitor. The BCRP inhibitor contains, as an active ingredient, an acrylonitrile derivative or a salt thereof.

  一种乳腺癌抗性蛋白（BCRP/ABCG2）抑制剂。该BCRP抑制剂含有丙烯腈衍生物或其盐作为活性成分。
• BCRP/ABCG3 Inhibitor
  申请人：Kabushiki Kaisha Yakult Honsha

  公开号：EP2332905A1

  公开（公告）日：2011-06-15

  A BCRP inhibitor comprising, as an active ingredient, an acrylonitrile derivative represented by formula (1): wherein one of R1 and R2 represents a cyano group and the other represents a hydrogen atom; Ar1 represents a group selected from among the groups represented by formulas (2) to (4): wherein R7 and R8, which are identical to or different from each other, each represent a hydrogen atom, a halogen atom, or a lower alkoxy group; A represents an oxygen atom, a sulfur atom, or NR9; and R9 represents a hydrogen atom or a lower alkyl group; Ar2 represents a group selected from among the groups represented by formulas (5) to (15): wherein R3 represents a hydrogen atom, an oxygen atom (as N-oxide), a lower alkyl group, a lower alkoxy group, a halogen atom, a nitro group, a methylsulfanyl group, a lower hydroxyalkyl group, an aromatic hydrocarbon group which may have a substituent, or NR5 (R6) R5 and R6, which are identical to or different from each other, each represent a hydrogen atom, a lower alkyl group which may have a substituent, a lower hydroxyalkyl group, or an aromatic hydrocarbon group which may have a substituent or heterocyclic group; R5 and R6 may form, with their adjacent nitrogen atom, a heterocyclic ring which may have a substituent; and the hydroxyl group of the lower hydroxyalkyl group or the heterocyclic ring substituted by a hydroxyl group or a lower hydroxyalkyl group may form an ester bond with a phosphoric acid group or a salt thereof or with an acyl group which may have a substituent; R4 represents a hydrogen atom, a lower alkyl group, a phenyl group which may have a substituent, or a benzyl group; X represents a carbon atom, CH, or a nitrogen atom, provided that when A is an oxygen atom, X is not a nitrogen atom; and A, R7, R8, and R9 have the same meanings as defined above; or a salt thereof.

  一种 BCRP 抑制剂，其活性成分包括由式（1）表示的丙烯腈衍生物： 其中 R1 和 R2 中的一个代表氰基，另一个代表氢原子； Ar1 代表选自式（2）至（4）所代表基团中的一个基团： 其中彼此相同或不同的 R7 和 R8 各自代表氢原子、卤素原子或低级烷氧基； A 代表氧原子、硫原子或 NR9；以及 R9 代表氢原子或低级烷基； Ar2 代表选自式 (5) 至 (15) 所代表基团中的一个基团： 其中 R3 代表氢原子、氧原子（作为 N-氧化物）、低级烷基、低级烷氧基、卤素原子、硝基、甲硫 基、低级羟烷基、可具有取代基的芳香烃基或 NR5 (R6) 彼此相同或不同的 R5 和 R6 分别代表一个氢原子、一个可带取代基的低级烷基、一个低级羟烷基或一个可带取代基或杂环基的芳香烃基；R5 和 R6 可与相邻的氮原子形成一个可带取代基的杂环；下羟烷基的羟基或被羟基或下羟烷基取代的杂环可与磷酸基团或其盐或可带有取代基的酰基形成酯键； R4 代表氢原子、低级烷基、可能具有取代基的苯基或苄基； X 代表碳原子、CH 或氮原子，但当 A 是氧原子时，X 不是氮原子；以及 A、R7、R8 和 R9 具有与上述定义相同的含义；或其盐。
• BCRP/ABCG2 Inhibitor
  申请人：Kabushiki Kaisha Yakult Honsha

  公开号：EP2332905B1

  公开（公告）日：2017-03-01
• US8697742B2
  申请人：——

  公开号：US8697742B2

  公开（公告）日：2014-04-15