(2-allyloxy-4-hydroxy-5-isopropyl-phenyl)-[5-(4-methyl-piperazin-1-ylmethyl)-1,3-dihydro-isoindol-2-yl]-methanone | 1191108-23-2

• 分子结构分类: 有机化合物
• 英文名称: (2-allyloxy-4-hydroxy-5-isopropyl-phenyl)-[5-(4-methyl-piperazin-1-ylmethyl)-1,3-dihydro-isoindol-2-yl]-methanone
• 英文别名: (4-Hydroxy-5-propan-2-yl-2-prop-2-enoxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
• CAS: 1191108-23-2
• 化学式: C₂₇H₃₅N₃O₃
• 分子量: 449.593
• InChiKey: XFWFZFDCNIFBLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  56.2
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• [EN] PHARMACEUTICAL COMPOUNDS<br/>[FR] COMPOSÉS PHARMACEUTIQUES
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2009125230A1

  公开（公告）日：2009-10-15

  The invention provides a compound of the formula (1 ): or a salt, solvate, N-oxide or tautomer thereof; wherein either R1 is R1a and R2 is R2a; or R1 is R1b and R2 is R2b; provided that in each case at least one of R1 and R2 is other than hydrogen; R1a and R2a are the same or different and each is selected from hydrogen, C1-4 alkyl, C2-4 alkenyl and C2-4 alkynyl wherein the C1-4 alkyl is optionally substituted by C1-2 alkoxy; R1b and R2b are the same or different and are selected from hydrogen, C(O)NR4R5, C(O)R6 and C(O)OR6 where R6 is C1-4 alkyl, R4 and R5 are both C1-4 alkyl, or NR4R5 forms a 4 to 7 membered saturated heterocyclic ring optionally containing a second heteroatom ring member selected from O, N or S and oxidised forms of N and S, the heterocyclic ring being optionally substituted by one or two C1-4 alkyl groups and/or one or two oxo groups; and R3 is a group (D): wherein the asterisk denotes the point of attachment to the isoindoline ring; but excluding acetic acid 5-acetoxy-4-isopropyl-2-[5-(4-methyl-piperazin-1 -ylmethyl)-1,3- dihydro-isoindole-2-carbonyl]-phenyl ester.

  该发明提供了一个化合物，其化学式为（1）：或其盐、溶剂合物、N-氧化物或互变异构体；其中R1是R1a且R2是R2a；或R1是R1b且R2是R2b；但在每种情况下，R1和R2中至少有一个不是氢；R1a和R2a相同或不同，每个都选自氢、C1-4烷基、C2-4烯基和C2-4炔基，其中C1-4烷基可选择地被C1-2烷氧基取代；R1b和R2b相同或不同，选自氢、C（O）NR4R5、C（O）R6和C（O）OR6，其中R6是C1-4烷基，R4和R5都是C1-4烷基，或NR4R5形成一个含有第二杂原子环成员O、N或S和氮和硫的氧化形式的4到7成员饱和杂环，该杂环可选择地被一个或两个C1-4烷基基团和/或一个或两个氧基团取代；R3是一个基团（D）：其中星号表示与异吲哚啉环的连接点；但不包括乙酸5-乙氧基-4-异丙基-2-[5-(4-甲基哌嗪-1-基甲基)-1,3-二氢-异吲哚-2-羰基]-苯基酯。
• PHARMACEUTICAL COMPOUNDS
  申请人：Williams Brian John

  公开号：US20110098290A1

  公开（公告）日：2011-04-28

  The invention provides a compound of the formula (1): or a salt, solvate, N-oxide or tautomer thereof; wherein either R 1 is R 1a and R 2 is R 2a ; or R 1 is R 1b and R 2 is R 2b ; provided that in each case at least one of R 1 and R 2 is other than hydrogen; R 1a and R 2a are the same or different and each is selected from hydrogen, C 1-4 alkyl, C 2-4 alkenyl and C 2-4 alkynyl wherein the C 1-4 alkyl is optionally substituted by C 1-2 alkoxy; R 1b and R 2b are the same or different and are selected from hydrogen, C(O)NR 4 R 5 , C(O)R 6 and C(O)OR 6 where R 6 is C 1-4 alkyl, R 4 and R 5 are both C 1-4 alkyl, or NR 4 R 5 forms a 4 to 7 membered saturated heterocyclic ring optionally containing a second heteroatom ring member selected from O, N or S and oxidised forms of N and S, the heterocyclic ring being optionally substituted by one or two C 1-4 alkyl groups and/or one or two oxo groups; and R 3 is a group D: wherein the asterisk denotes the point of attachment to the isoindoline ring; but excluding acetic acid 5-acetoxy-4-isopropyl-2-[5-(4-methyl-piperazin- 1 -ylmethyl)-1,3-dihydro-isoindole-2-carbonyl]-phenyl ester.

  本发明提供了式（1）的化合物：或其盐，溶剂化物，N-氧化物或互变异构体；其中，R1是R1a且R2是R2a；或R1是R1b且R2是R2b；但每种情况下至少有一个R1和R2不是氢；R1a和R2a相同或不同，且每个都选择自氢，C1-4烷基，C2-4烯基和C2-4炔基，其中C1-4烷基可选地被C1-2烷氧基取代；R1b和R2b相同或不同，选择自氢，C（O）NR4R5，C（O）R6和C（O）OR6，其中R6是C1-4烷基，R4和R5均为C1-4烷基，或NR4R5形成4到7个成员的饱和杂环环，可选择包含第二个杂原子环成员，所选为O，N或S和N和S的氧化形式，杂环环可选择由一个或两个C1-4烷基基团和/或一个或两个氧基基团取代；以及R3是D基团：其中星号表示连接到异吲哚啉环的位置；但不包括乙酸5-乙酰氧基-4-异丙基-2-[5-(4-甲基哌嗪-1-基甲基)-1,3-二氢异吲哚-2-羰基]-苯酯。
• Pharmaceutical Compounds
  申请人：ASTEX THERAPEUTICS LIMITED

  公开号：US20130210820A1

  公开（公告）日：2013-08-15

  The invention provides a compound of the formula (1): or a salt, solvate, N-oxide or tautomer thereof.

  本发明提供了一种化合物，其化学式为（1）：或其盐、溶剂合物、N-氧化物或互变异构体。
• US8383619B2
  申请人：——

  公开号：US8383619B2

  公开（公告）日：2013-02-26
• US8664218B2
  申请人：——

  公开号：US8664218B2

  公开（公告）日：2014-03-04