3-[4-[[1-[[1-Cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid

• 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: 3-[4-[[1-[[1-Cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
• 化学式: C₃₁H₃₀N₄O₅
• 分子量: 538.6
• InChiKey: GNTAXJUQQBTIHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  127
• 氢给体数：
  3
• 氢受体数：
  6

文献信息

• Viral polymerase inhibitors
  申请人：Boehringer Ingelheim (Canada) Ltd.

  公开号：US20030236251A1

  公开（公告）日：2003-12-25

  An isomer, enantiomer, diastereoisomer, or tautomer of a compound, represented by formula I: 1 wherein R 1 is selected from: H, haloalkyl, (C 1-6 )alkyl, (C 2-6 )alkenyl, (C 3-7 )cycloalkyl, (C 2-6 )alkynyl, (C 5-7 )cycloalkenyl, 6 or 10-membered aryl, Het all optionally substituted; R 2 is selected from (C 1-6 )alkyl, (C 3-7 )cycloalkyl, (C 6-10 )bicycloalkyl, 6- or 10-membered aryl, or Het all optionally substituted; B is N or CR 5 , wherein R 5 is H, halogen, haloalkyl, (C 1-6 )alkyl, (C 3-7 )cycloalkyl or (C 1-6 )alkyl-(C 3-7 )cycloalkyl; X is N or CR 5 ; D is N or CR 5 ; each of Y 1 and Y 2 is independently O or S; Z is O, N, or NR z wherein R z is H, (C 1-6 )alkyl, (C 3-7 )cycloalkyl or (C 1-6 )alkyl-(C 3-7 )cycloalkyl; R 3 and R 4 are each independently H, (C 1-6 )alkyl, first (C 3-7 )cycloalkyl or 6- or 10-membered aryl, Het (C 1-6 )alkyl-6- or 10-membered aryl, (C 1-6 )alkyl-Het; or each R 3 and R 4 are independently covalently bonded together to form second (C 3-7 )cycloalkyl, or heterocycle, all optionally substituted; or when Z is N, either R 3 or R 4 are independently covalently bonded thereto to form a nitrogen-containing heterocycle; R 7 is H, (C 1-6 alkyl), (C 3-7 )cycloalkyl or (C 1-6 )alkyl-(C 3-7 )cycloalkyl; or R 7 is covalently bonded to either of R 3 or R 4 to form a heterocycle; A is (C 1-6 ) alkyl-CONHR 8 wherein R 8 is-6- or 10-membered aryl, or Het; or A is a 6- or 10-membered aryl, or Het said aryl or Het being optionally substituted; or a salt or a derivative thereof; such compounds being potent inhibitors of HCV NS5B polymerase.

  公式I所代表的化合物的异构体、对映体、非对映异构体或互变异构体，其中R1选自：H、卤代烷基、(C1-6)烷基、(C2-6)烯基、(C3-7)环烷基、(C2-6)炔基、(C5-7)环烯基、6或10元芳基、Het均可选择性地取代；R2选自(C1-6)烷基、(C3-7)环烷基、(C6-10)双环烷基、6-或10元芳基、或Het均可选择性地取代；B为N或CR5，其中R5为H、卤素、卤代烷基、(C1-6)烷基、(C3-7)环烷基或(C1-6)烷基-(C3-7)环烷基；X为N或CR5；D为N或CR5；Y1和Y2中的每一个独立地为O或S；Z为O、N或NRz，其中Rz为H、(C1-6)烷基、(C3-7)环烷基或(C1-6)烷基-(C3-7)环烷基；R3和R4各自独立地为H、(C1-6)烷基、第一(C3-7)环烷基或6-或10元芳基、Het(C1-6)烷基-6-或10元芳基、(C1-6)烷基-Het；或每个R3和R4独立地共价结合在一起形成第二(C3-7)环烷基，或杂环，均可选择性地取代；或当Z为N时，R3或R4中的任一者独立地与之共价结合形成含氮杂环；R7为H、(C1-6烷基)、(C3-7)环烷基或(C1-6)烷基-(C3-7)环烷基；或R7与R3或R4中的任一者共价结合形成杂环；A为(C1-6)烷基-CONHR8，其中R8为6-或10元芳基，或Het；或A为6-或10元芳基，或Het所述芳基或Het可选择性地取代；或其盐或衍生物；这类化合物是HCV NS5B聚合酶的有效抑制剂。
• VIRAL POLYMERASE INHIBITORS
  申请人：BOEHRINGER INGELHEIM (CANADA) LTD.

  公开号：EP1411928A1

  公开（公告）日：2004-04-28
• US6841566B2
  申请人：——

  公开号：US6841566B2

  公开（公告）日：2005-01-11
• [EN] VIRAL POLYMERASE INHIBITORS<br/>[FR] INHIBITEURS DE POLYMERASE VIRALE
  申请人：BOEHRINGER INGELHEIM CA LTD

  公开号：WO2003007945A1

  公开（公告）日：2003-01-30

  An isomer, enantiomer, diastereoisomer, or tautomer of a compound, represented by formula (I): wherein R1 is selected from: H, haloalkyl, (C¿1-6?)alkyl, (C2-6)alkenyl, (C3-7)cycloalkyl, (C2-6)alkynyl, (C5-7)cycloalkenyl, 6 or 10-membered aryl, Het all optionally substituted; R2 is selected from (C1-6)alkyl, (C3-7)cycloalkyl, (C6-10)bicycloalkyl, 6- or 10-membered aryl, or Het all optionally substituted; B is N or CR?5¿, wherein R5 is H, halogen, haloalkyl, (C¿1-6?)alkyl, (C3-7)cycloalkyl or (C1-6)alkyl-(C3-7)cycloalkyl; X is N or CR?5¿; D is N or CR5; each of Y¿1? and Y2 is independently O or S; Z is O, N, or NR?z¿ wherein Rz is H, (C¿1-6?)alkyl, (C3-7)cycloalkyl or (C1-6)alkyl-(C3-7)cycloalkyl; R?3 and R4¿ are each independently H, (C¿1-6?)alkyl, first (C3-7)cycloalkyl, 6- or 10-membered aryl, Het (C1-6)alkyl-6- or 10-membered aryl, (C1-6)alkyl-Het; or each R?3 and R4¿ are independently covalently bonded together to form second (C¿3-7?)cycloalkyl, or heterocycle, all optionally substituted; or when Z is N, either R?3 or R4¿ are independently covalently bonded thereto to form a nitrogen-containing heterocycle; R7 is H, (C¿1-6? alkyl), (C3-7)cycloalkyl or (C1-6)alkyl-(C3-7)cycloalkyl; or R?7¿ is covalently bonded to either of R3 or R4 to form a heterocycle; A is (C¿1-6?) alkyl-CONHR?8¿ wherein R8 is-6- or 10-membered aryl, or Het; or A is a 6- or 10-membered aryl, or Het said aryl or Het being optionally substituted; or a salt or a derivative thereof; such compounds being potent inhibitors of HCV NS5B polymerase.