3-(4-bromo-phenyl)-3-(4-chloro-phenyl)-propionic acid | 857530-88-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(4-bromo-phenyl)-3-(4-chloro-phenyl)-propionic acid
• 英文别名: 3-(4-bromophenyl)-3-(4-chlorophenyl)propanoic acid
• CAS: 857530-88-2
• 化学式: C₁₅H₁₂BrClO₂
• 分子量: 339.616
• InChiKey: OUHLMDHGCXLZMY-UHFFFAOYSA-N

物化性质

• 沸点：
  448.7±35.0 °C(Predicted)
• 密度：
  1.506±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(4-bromo-phenyl)-3-(4-chloro-phenyl)-propionic acid 在 1,1'-carbonyldiimidazole 、 氨 作用下， 以 二氯甲烷 、 甲醇 为溶剂， 反应 2.75h， 以36%的产率得到3-(4-Bromo-phenyl)-3-(4-chloro-phenyl)-propionamide
  参考文献：
  名称：

  [EN] PYRAZOLE DERIVATIVES AS PROTEIN KINASE MODULATORS
  [FR] DERIVES DE PYRAZOLE SERVANT DE MODULATEURS DE PROTEINE KINASE

  摘要：

  该发明提供了具有蛋白激酶B抑制活性的化合物，其化学式为：（I），其中A是一个饱和的含有1至7个碳原子的烷基链连接基团，该连接基团在R1和NR2R3之间延伸的最大链长为5个原子，在E和NR2R3之间延伸的最大链长为4个原子，其中连接基团中的一个碳原子可以选择性地被氧原子或氮原子取代；连接基团A的碳原子可以选择性地携带来自酮基、氟和羟基的一个或多个取代基，前提是当存在羟基时，该羟基不位于相对于NR2R3基团的碳原子a处，且当存在酮基时，该酮基位于相对于NR2R3基团的碳原子a处；E是一个单环或双环的碳环或杂环基团；R1是芳基或杂芳基团；R2、R3、R4和R5如权利要求中所定义。还提供了含有这些化合物的药物组合物，制备这些化合物的方法以及它们作为抗癌剂的用途。

  公开号：

  WO2005061463A1
• 作为产物：
  描述：

  3-(4-溴苯基)-2-氰基丙烯酸乙酯 在 硫酸 、 水 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 5.0h， 生成 3-(4-bromo-phenyl)-3-(4-chloro-phenyl)-propionic acid
  参考文献：
  名称：

  WO2006/136821

  摘要：

  公开号：

文献信息

• [EN] PYRAZOLE DERIVATIVES AS PROTEIN KINASE MODULATORS<br/>[FR] DERIVES DE PYRAZOLE SERVANT DE MODULATEURS DE PROTEINE KINASE
  申请人：ASTEX TECHNOLOGY LTD

  公开号：WO2005061463A1

  公开（公告）日：2005-07-07

  The invention provides compounds of the formula: (I) having protein kinase B inhibiting activity: wherein A is a saturated hydrocarbon linker group containing from 1 to 7 carbon atoms, the linker group having a maximum chain length of 5 atoms extending between Rl and NR2R3 and a maximum chain length of 4 atoms extending between E and NR2R3, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the inker group A may optionally bear one or more substituents selected from oxo, fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the NR2R3 group and provided that the oxo group when present is located at a carbon atom a with respect to the NR2R3 group; E is a monocyclic or bicyclic carbocyclic or heterocyclic group; Rl is an aryl or heteroaryl group; and R2, R3, R4 and R5 are as defined in the claims. Also provided are pharmaceutical compositions containing the compounds, methods for preparing the compounds and their use as anticancer agents.

  该发明提供了具有蛋白激酶B抑制活性的化合物，其化学式为：（I），其中A是一个饱和的含有1至7个碳原子的烷基链连接基团，该连接基团在R1和NR2R3之间延伸的最大链长为5个原子，在E和NR2R3之间延伸的最大链长为4个原子，其中连接基团中的一个碳原子可以选择性地被氧原子或氮原子取代；连接基团A的碳原子可以选择性地携带来自酮基、氟和羟基的一个或多个取代基，前提是当存在羟基时，该羟基不位于相对于NR2R3基团的碳原子a处，且当存在酮基时，该酮基位于相对于NR2R3基团的碳原子a处；E是一个单环或双环的碳环或杂环基团；R1是芳基或杂芳基团；R2、R3、R4和R5如权利要求中所定义。还提供了含有这些化合物的药物组合物，制备这些化合物的方法以及它们作为抗癌剂的用途。
• PHARMACEUTICAL COMBINATIONS COMPRISING PYRAZOLE DERIVATIVES AS PROTEIN KINASE MODULATORS
  申请人：Thompson Neil Thomas

  公开号：US20100166699A1

  公开（公告）日：2010-07-01

  The invention provides a combination comprising an ancillary compound (e.g. one, two or more ancillary compounds) and a compound of the formula (I) having protein kinase B inhibiting activity: wherein A is a saturated hydrocarbon linker group containing from 1 to 7 carbon atoms, the linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group A may optionally bear one or more substituents selected from oxo, fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the NR 2 R 3 group and provided that the oxo group when present is located at a carbon atom a with respect to the NR 2 R 3 group; E is a monocyclic or bicyclic carbocyclic or heterocyclic group; R is an aryl or heteroaryl group; and R 2 , R 3 , R 4 and R 5 are as defined in the claims. Also provided are patient packs, pharmaceutical kits and packs and compositions containing the combinations, methods for preparing the combinations and their use in combination therapy as anticancer agents.

  该发明提供了一种组合物，包括一个辅助化合物（例如一个、两个或更多个辅助化合物）和具有蛋白激酶B抑制活性的式（I）化合物：其中A是含有1至7个碳原子的饱和碳氢链连接基团，连接基团在R1和NR2R3之间延伸的最大链长为5个原子，在E和NR2R3之间延伸的最大链长为4个原子，其中连接基团中的一个碳原子可以选择性地被氧原子或氮原子取代；连接基团A的碳原子可以选择性地携带来自酮基、氟和羟基的一个或多个取代基，前提是当羟基存在时，不位于相对于NR2R3基团的碳原子a处，且当酮基存在时，位于相对于NR2R3基团的碳原子a处；E是单环或双环碳环或杂环基团；R是芳基或杂芳基团；R2、R3、R4和R5如权利要求中所定义。还提供了患者包装、药物配套和包装以及含有这些组合物的组合物、制备这些组合物的方法以及它们作为抗癌剂的联合治疗中的用途。
• PHARMACEUTICAL COMPOUNDS
  申请人：Saxty Gordon

  公开号：US20090124610A1

  公开（公告）日：2009-05-14

  Compounds of the formula (I), and salts, solvates, tautomers and N-oxide thereof, wherein TG is selected from groups (1) and (2): wherein the asterisk (*) represents the point of attachment of the group E to the group X; R 1a is an optionally substituted aryl or heteroaryl group; R 1b is hydrogen or a group R1a; X is an optionally substituted bicyclic heterocyclic group having 8 to 12 ring members of which up to 5 are heteroatoms selected from O, N and S; and A, E, R 2 , R 3 , R 4 , Q 1 and Q 2 are as defined in the claims; provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; and further provided that the moiety (a) is other than a group (BG1) or (BG2); wherein (BG1) and (BG2) are each optionally substituted; T is N or CR Z ; J 1 -J 2 is selected from N═C(R Z ), (R Z )C═N, (R Z )N—C(O), (R Z ) 2 C—C(O), N═N and (R Z )C═C(R 6 ); J 4 -J 3 is a group N═C(R Z ) or a group (R Z )N—CO; and R Z is hydrogen or a substituent. The compounds of the formula (I) have PKA and PKB kinase inhibiting activity and are useful in the treatment of cancers.

  公式（I）的化合物及其盐、溶剂化物、互变异构体和N-氧化物，其中TG从（1）和（2）组中选择：其中星号（*）表示E基团连接到X基团的连接点；R1a是可选取代的芳基或杂环芳基基团；R1b是氢或R1a基团；X是具有8至12个环成员的可选取代的双环杂环基团，其中最多5个是O、N和S的杂原子；A、E、R2、R3、R4、Q1和Q2如权利要求所定义；但是当E是芳基或杂环芳基时，Q2不是键；并且进一步提供，所述基团（a）不是（BG1）或（BG2）基团；其中（BG1）和（BG2）均为可选取代基团；T为N或CRZ；J1-J2选自N═C（RZ）、（RZ）C═N、（RZ）N—C（O）、（RZ）2C—C（O）、N═N和（RZ）C═C（R6）；J4-J3是N═C（RZ）基团或（RZ）N—CO基团；RZ是氢或取代基团。公式（I）的化合物具有PKA和PKB激酶抑制活性，并且在治疗癌症方面有用。
• PYRAZOLE DERIVATIVES AS PROTEIN KINASE MODULATORS
  申请人：Berdini Valerio

  公开号：US20110144080A1

  公开（公告）日：2011-06-16

  The invention provides compounds of the formula: (I) having protein kinase B inhibiting activity: wherein A is a saturated hydrocarbon linker group containing from 1 to 7 carbon atoms, the linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group A may optionally bear one or more substituents selected from oxo, fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the NR 2 R 3 group and provided that the oxo group when present is located at a carbon atom a with respect to the NR 2 R 3 group; E is a monocyclic or bicyclic carbocyclic or heterocyclic group; R 1 is an aryl or heteroaryl group; and R 2 , R 3 , R 4 and R 5 are as defined in the claims. Also provided are pharmaceutical compositions containing the compounds, methods for preparing the compounds and their use as anticancer agents.

  本发明提供具有蛋白激酶B抑制活性的式(I)化合物：其中A是饱和的碳氢链连接基，含有1至7个碳原子，连接基在R1和NR2R3之间的最大链长为5个原子，在E和NR2R3之间的最大链长为4个原子，其中连接基中的一个碳原子可以选择性地被氧或氮原子取代；连接基A的碳原子可以选择性地带有一个或多个取代基，所述取代基选自氧代、氟代和羟基，但当羟基存在时，不得位于相对于NR2R3基团的碳原子a处，当氧代基存在时，必须位于相对于NR2R3基团的碳原子a处；E是单环或双环碳环或杂环基团；R1是芳基或杂环基团；R2、R3、R4和R5如权利要求所定义。还提供了含有该化合物的药物组合物，制备该化合物的方法以及其作为抗癌剂的用途。
• Aryl-Alkylamines And Heteroaryl-Alkylamines As Protein Kinase Inhibitors
  申请人：Woodhead Steven John

  公开号：US20100210617A1

  公开（公告）日：2010-08-19

  The invention provides a compound of the formula (II): or a salt, solvate, tautomer or N-oxide thereof; wherein n is 0 or 1; one of Y 1 and Y 2 is CH and the other is selected from CH, CR 8 and N; q is 0, 1 or 2 provided that q is 0 or 1 when Y 1 or Y 2 is CR 8 ; R 1 aryl or heteroaryl group of 5 to 10 ring members; R 2a and R 3a each are hydrogen, C 1-4 hydrocarbyl or C 1-4 acyl wherein the hydrocarbyl and acyl moieties are optionally substituted by fluorine, hydroxy, amino, methylamino, dimethylamino or methoxy; or NR 2a R 3a forms an imidazole group or a saturated monocyclic 4-7 membered heterocyclic group optionally containing a second heteroatom ring member selected from O and N; R 18 is hydrogen or methyl; R 19 is hydrogen or methyl; R 24 is hydrogen or R 24 , R 2a and the intervening nitrogen atom and carbon atoms together form an azetidine, pyrrolidine or piperidine ring; R 25 is hydrogen or a C 1-4 alkyl group wherein the C 1-4 alkyl group is optionally substituted by hydroxy or amino provided that there are at least two carbon atoms between the hydroxy or amino group and the oxygen atom to which R 25 is attached; and R4 and R 5 each are hydrogen or a substituent as defined in the claims

  本发明提供了化合物的公式(II)或其盐、溶剂化物、互变异构体或N-氧化物；其中n为0或1；Y1和Y2中的一个是CH，另一个选自CH、CR8和N；q为0、1或2，但当Y1或Y2为CR8时，q为0或1；R1为5到10个环成员的芳基或杂环基团；R2a和R3a各自为氢、C1-4烃基或C1-4酰基，其中烃基和酰基基团可选地被氟、羟基、氨基、甲基氨基、二甲基氨基或甲氧基取代；或NR2aR3a形成咪唑环或饱和的单环4-7成员杂环基团，可选地包含第二个杂原子环成员，所选自O和N；R18为氢或甲基；R19为氢或甲基；R24为氢或R24、R2a和介于其间的氮原子和碳原子共同形成氮杂环，所选自氮杂环、吡咯烷或哌啶环；R25为氢或C1-4烷基基团，其中C1-4烷基基团可选地被羟基或氨基取代，但在R25连接的氧原子和羟基或氨基基团之间至少有两个碳原子；而R4和R5各自为氢或如权利要求中所定义的取代基。