(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-piperazin-1-ylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-piperazin-1-ylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• 化学式: C₄₆H₄₆N₆O₆
• 分子量: 778.9
• InChiKey: FNWUROGEYQINOU-ZPGRZCPFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  58
• 可旋转键数：
  11
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  118
• 氢给体数：
  1
• 氢受体数：
  10

文献信息

• PYRROLOBENZODIAZEPINES
  申请人：SPIROGEN SÀRL

  公开号：US20140234346A1

  公开（公告）日：2014-08-21

  A compound with the formula I: wherein: R 2 is of formula II: where A is a C 5-7 aryl group, X is selected from the group comprising: NHNH 2 , CONHNH 2 , formula III, formula IV, and either: (i) Q 1 is a single bond, and Q 2 is selected from a single bond and —Z—(CH 2 ) n —, where Z is selected from a single bond, O, S and NH and n is from 1 to 3; or (ii) Q 1 is —CH═CH—, and Q 2 is a single bond; R 12 is a C 5-10 aryl group, optionally substituted by one or more substituents selected from the group comprising: halo, nitro, cyano, ether, C 1-7 alkyl, C 3-7 heterocyclyl and bis-oxy-C 1-3 alkylene; R 6 and R 9 are independently selected from H, R, OH, OR, SH, SR, NH 2 , NHR, NRR′, nitro, Me 3 Sn and halo; where R and R′ are independently selected from optionally substituted C 1-12 alkyl, C 3-20 heterocyclyl and C 5-20 aryl groups; R 7 is selected from H, R, OH, OR, SH, SR, NH 2 , NHR, NHRR′, nitro, Me 3 Sn and halo; either: (a) R 10 is H, and R 11 is OH, OR A , where R A is C 1-4 alkyl; (b) R 10 and R 11 form a nitrogen-carbon double bond between the nitrogen and carbon atoms to which they are bound; or (c) R 10 is H and R 11 is SO z M, where z is 2 or 3 and M is a monovalent pharmaceutically acceptable cation; R″ is a C 3-12 alkylene group, which chain may be interrupted by one or more heteroatoms, and/or aromatic rings; Y and Y′ are selected from O, S, or NH; R 6′ , R 7′ , R 9′ are selected from the same groups as R 6 , R 7 and R 9 respectively and R 10′ and R 11′ are the same as R 10 and R 11 , wherein if R 11 and R 11′ are SO z M, M may represent a divalent pharmaceutically acceptable cation.

  化合物的化学式为I：其中：R2的化学式为II：其中A为C5-7芳基基团，X选自包括：NHNH2，CONHNH2，化学式III，化学式IV的组合物，以及：（i）Q1是单键，Q2选自单键和-Z-（CH2）n-，其中Z选自单键，O，S和NH，n为1至3；或（ii）Q1为—CH═CH—，Q2为单键；R12为C5-10芳基基团，可选地被一个或多个取代基所取代，所述取代基选自卤素，硝基，氰基，醚基，C1-7烷基，C3-7杂环基和双氧-C1-3烷基；R6和R9独立选自H，R，OH，OR，SH，SR，NH2，NHR，NRR'，硝基，Me3Sn和卤素；其中R和R'独立选择自可选取代的C1-12烷基，C3-20杂环基和C5-20芳基基团；R7选自H，R，OH，OR，SH，SR，NH2，NHR，NHRR'，硝基，Me3Sn和卤素；或者：（a）R10为H，R11为OH，ORA，其中RA为C1-4烷基；（b）R10和R11在它们结合的氮和碳原子之间形成一个氮-碳双键；或（c）R10为H，R11为SOzM，其中z为2或3，M为一价的药用可接受阳离子；R″为C3-12烷基链，该链可以被一个或多个杂原子和/或芳环所打断；Y和Y'选自O，S或NH；R6'，R7'，R9'选自与R6，R7和R9相同的基团，R10'和R11'与R10和R11相同，其中如果R11和R11'为SOzM，则M可能表示二价的药用可接受阳离子。
• US9388187B2
  申请人：——

  公开号：US9388187B2

  公开（公告）日：2016-07-12