5-{2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benzotriazepin-3-yl]-acetylamino}-1H-indole-2-carboxylic acid ethyl ester | 528885-06-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 5-{2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benzotriazepin-3-yl]-acetylamino}-1H-indole-2-carboxylic acid ethyl ester
• 英文别名: ethyl 5-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-1H-indole-2-carboxylate
• CAS: 528885-06-5
• 化学式: C₃₃H₃₉N₅O₅
• 分子量: 585.703
• InChiKey: BOTHOOHNMCAWAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  43
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  124
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• Benzotriazepnes as gastrin and cholecystokinin receptor ligands
  申请人：McDonald Mair Iain

  公开号：US20060003993A1

  公开（公告）日：2006-01-05

  This invention relates to a compound of formula (I) wherein: W is N or N + —O − ; and R 1 to R 5 are as defined in the description, for use for the treatment of gastrin related disorders.

  本发明涉及一种化合物，其化学式为(I)，其中：W为N或N+—O−；R1至R5如描述中定义的那样，用于治疗胃泌素相关疾病。
• Benzotriazapinone salts and methods for using same
  申请人：Abdel-Magid F. Ahmed

  公开号：US20050026911A1

  公开（公告）日：2005-02-03

  This invention relates to pharmaceutically acceptable salts of compounds of formula (I) wherein: W is N or N + —O − ; R 1 and R 5 are independently H, C 1 to C 6 alkyl, (C 1 to C 6 alkyl)oxy, thio, (C 1 to C 6 alkyl)thio, carboxy, carboxy(C 1 to C 6 alkyl), formyl, (C 1 to C 6 alkyl)carbonyl, (C 1 to C 6 alkyl)oxycarbonyl, (C 1 to C 6 alkyl)carbonyloxy, nitro, trihalomethyl, hydroxy, hydroxy(C 1 to C 6 alkyl), amino, (C 1 to C 6 alkyl)amino, di(C 1 to C 6 alkyl)amino, aminocarbonyl, halo, halo(C 1 to C 6 alkyl), aminosulfonyl, (C 1 to C 6 alkyl)sulfonylamino, (C 1 to C 6 alkyl)aminocarbonyl, di(C 1 to C 6 alkyl)aminocarbonyl, [N-Z](C 1 to C 6 alkyl)carbonylamino, formyloxy, formamido, (C 1 to C 6 alkyl)aminosulfonyl, di(C 1 to C 6 alkyl)aminosulfonyl, [N-Z](C 1 to C 6 alkyl)sulfonylamino or cyano; or R 1 and R 5 together form a methylenedioxy group; R 2 is an optionally substituted C 1 to C 18 hydrocarbyl group wherein up to three C atoms may optionally be replaced by N, O and/or S atoms. R 3 is —(CR 11 R 12 ) n —X_(CR 13 R 14 )—R 9 ; m is 0, 1, 2, 3 or 4; p is 0, 1 or 2; X is a bond, —CR 15 ═CR 16 —, —C≡C—, C(O)NH, NHC(O), C(O)NMe, NMeC(O), C(O)O, NHC(O)NH, NHC(O)O, OC(O)NH, NH, O, CO, SO 2 , SO 2 NH, C(O)NHNH, R 9 is H; C 1 to C 6 alkyl; or phenyl, naphthyl, pyridyl, benzimidazolyl, indazolyl, quinolinyl, isoquinolinyl, indolinyl, isoindolinyl, indolyl or isoindolyl all optionally substituted with 1, 2 or 3 groups independently selected from -L-Q wherein: L is a bond, or a group of the formula —(CR 17 R 18 ) v —Y—(CR 17 R 18 ) w , wherein v and w are independently 0, 1, 2 or 3, and Y is a bond, —CR 15 ═CR 16 —, phenyl, furanyl, thiophenyl, pyrrolyl, thiazolyl, imidazolyl, oxazolyl, isoxazolyl, pyrazolyl, isoxazolonyl, piperazinyl, piperidinyl, morpholinyl, pyrrolidinyl, isothiazolyl, triazolyl, oxadiazolyl, thiadiazolyl, pyridyl or pyridazyl; and Q is H, (C 1 to C 6 alkyl)oxy, [N-Z](C 1 to C 6 alkyl)oxy(C 1 to C 6 alkyl)amino, thio, (C 1 to C 6 alkyl)thio, carboxy(C 1 to C 6 alkyl)thio, carboxy, carboxy(C 1 to C 6 alkyl), carboxy(C 1 to C 6 alkenyl), [N-Z]carboxy(C 1 to C 6 alkyl)amino, carboxy(C 1 to C 6 alkyl)oxy, formyl, (C 1 to C 6 alkyl)carbonyl, (C 1 to C 6 alkyl)oxycarbonyl, (C 1 to C 6 alkyl)carbonyloxy, nitro, trihalomethyl, hydroxy, amino, [N-Z](C 1 to C 6 alkyl)amino, aminocarbonyl, (C 1 to C 6 alkyl)aminocarbonyl, di(C 1 to C 6 alkyl)aminocarbonyl, [N-Z] (C 1 to C 6 alkyl)carbonylamino, C 5 to C 8 cycloalkyl, [N-Z](C 1 to C 6 alkyl)carbonyl(C 1 to C 6 alkyl)amino, halo, halo(C 1 to C 6 alkyl), sulfamoyl, [N-Z](C 1 to C 6 alkyl)sulfonylamino, (C 1 to C 6 alkyl)sulfonylaminocarbonyl, carboxy(C 1 to C 6 alkyl)sulfonyl, carboxy(C 1 to C 6 alkyl)sulfinyl, tetrazolyl, [N-Z]tetrazolylamino, cyano, amidino, amidinothio, SO 3 H, formyloxy, formamido, C 3 to C 8 cycloalkyl, (C 1 to C 6 alkyl)sulphamoyl, di(C 1 to C 6 alkyl)sulphamoyl, (C 1 to C 6 alkyl)carbonylaminosulfonyl, 5-oxo-2,5-dihydro[1,2,4]oxadiazolyl, carboxy(C 1 to C 6 alkyl)carbonylamino, tetrazolyl(C 1 to C 6 alkyl)thio, [N-Z]tetrazolyl(C 1 to C 6 alkyl)amino, 5-oxo-2,5-dihydro[1,2,4]thiadiazolyl, 5-oxo-1,2-dihydro[1,2,4]triazolyl, [N-Z](C 1 to C 6 alkyl)amino(C 1 to C 6 alkyl)amino, or a group of the formula wherein P is O, S or NR 19 ; Z is H, C 1 to C 6 alkyl, t-butoxycarbonyl, acetyl, benzoyl or benzyl; R 4 is an optionally substituted C 1 to C 18 hydrocarbyl group wherein up to three C atoms may nally be replaced by N, O and/or S atoms; and R 11 , R 12 , R 13 , R 14 , R 15 , R 16 , R 17 , R 18 and R 19 are independently H or C 1 to C 3 alkyl. Such salts are useful, for example, for the treatment of gastrin related disorders.

  本发明涉及公式（I）化合物的药学上可接受的盐，其中：W是N或N+—O−；R1和R5独立地是H、C1到C6烷基、（C1到C6烷基）氧、硫、（C1到C6烷基）硫、羧基、羧基（C1到C6烷基）、甲酰基、（C1到C6烷基）羰基、（C1到C6烷基）氧羰基、（C1到C6烷基）羰氧基、硝基、三卤甲基、羟基、羟基（C1到C6烷基）、氨基、（C1到C6烷基）氨基、二（C1到C6烷基）氨基、氨基羰基、卤、卤（C1到C6烷基）、氨基磺酰基、（C1到C6烷基）磺酰氨基、（C1到C6烷基）氨基羰基、二（C1到C6烷基）氨基羰基、[N-Z]（C1到C6烷基）羰基氨基、甲酰氧基、甲酰胺基、（C1到C6烷基）氨基磺酰基、二（C1到C6烷基）氨基磺酰基、[N-Z]（C1到C6烷基）磺酰氨基或氰基；或者R1和R5一起形成一个亚甲二氧基基团；R2是一个可选择取代的C1到C18烃基，其中最多三个C原子可以用N、O和/或S原子替换。R3是-（CR11R12）n-X_(CR13R14）-R9；m为0、1、2、3或4；p为0、1或2；X是一个键，-CR15═CR16-，-C≡C-，C（O）NH，NHC（O），C（O）NMe，NMeC（O），C（O）O，NHC（O）NH，NHC（O）O，OC（O）NH，NH，O，CO，SO2，SO2NH，C（O）NHNH，R9是H、C1到C6烷基或苯基、萘基、吡啶基、苯并咪唑基、吲哚基、喹啉基、异喹啉基、吲哚啉基或异吲哚啉基，所有这些基团都可以选择性地用1、2或3个独立选择的-L-Q取代，其中：L是一个键，或者是公式-（CR17R18）v-Y-（CR17R18）w的基团，其中v和w独立地为0、1、2或3，Y是一个键，-CR15═CR16-，苯基、呋喃基、噻吩基、吡咯基、噻唑基、咪唑基、氧咪唑基、异噁唑基、吡唑基、异噁唑基、哌嗪基、哌啶基、吗啉基、吡咯烷基、异噻唑基、三唑基、噻二唑基、吡啶基或吡嗪基；Q是H、（C1到C6烷基）氧、[N-Z]（C1到C6烷基）氧（C1到C6烷基）氨基、硫、（C1到C6烷基）硫、羧基（C1到C6烷基）硫、羧基、羧基（C1到C6烯基）、[N-Z]羧基（C1到C6烷基）氨基、羧基（C1到C6烷基）氧、甲酰基、（C1到C6烷基）羰基、（C1到C6烷基）氧羰基、（C1到C6烷基）羰氧基、硝基、三卤甲基、羟基、氨基、[N-Z]（C1到C6烷基）氨基、氨基羰基、（C1到C6烷基）氨基羰基、二（C1到C6烷基）氨基羰基、[N-Z]（C1到C6烷基）羰基氨基、C5到C8环烷基、[N-Z]（C1到C6烷基）羰基（C1到C6烷基）氨基、卤、卤（C1到C6烷基）、磺酰氨基、[N-Z]（C1到C6烷基）磺酰氨基、（C1到C6烷基）磺酰氨基羰基、羧基（C1到C6烷基）磺酰基、羧基（C1到C6烷基）亚磺酰基、四唑基、[N-Z]四唑基氨基、氰基、氨基甲酰基、氨基甲硫基、SO3H、甲酰氧基、甲酰胺基、C3到C8环烷基、（C1到C6烷基）磺酰氨基、二（C1到C6烷基）磺酰氨基、（C1到C6烷基）羰基氨基磺酰基、5-氧代-2,5-二氢[1,2,4]噁唑基、羧基（C1到C6烷基）羰基氨基、四唑基（C1到C6烷基）硫、[N-Z]四唑基（C1到C6烷基）氨基、5-氧代-2,5-二氢[1,2,4]噻唑基、5-氧代-1,2-二氢[1,2,4]三唑基、[N-Z]（C1到C6烷基）氨基（C1到C6烷基）氨基，或者是公式的基团：其中P是O、S或NR19；Z是H、C1到C6烷基、t-丁氧羰基、乙酰基、苯甲酰基或苄基；R4是一个可选择取代的C1到C18烃基，其中最多三个C原子可以用N、O和/或S原子替换；R11、R12、R13、R14、R15、R16、R17、R18和R19独立地是H或C1到C3烷基。这种盐可用于治疗胃泌素相关疾病等。
• BENZOTRIAZEPINES AS GASTRIN AND CHOLECYSTOKININ RECEPTOR LIGANDS
  申请人：JAMES BLACK FOUNDATION LIMITED

  公开号：EP1443934B1

  公开（公告）日：2005-04-20
• US7524837B2
  申请人：——

  公开号：US7524837B2

  公开（公告）日：2009-04-28