3-[1-methyl-4-[1-methyl-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]propionamidoxime | 194484-02-1

• 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-[1-methyl-4-[1-methyl-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]propionamidoxime
• 英文别名: 3-[1-Methyl-4[1-methyl-4[1-methyl-4-nitropyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]propionamidoxime；N-(3-amino-3-hydroxyiminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
• CAS: 194484-02-1
• 化学式: C₂₁H₂₅N₉O₆
• 分子量: 499.486
• InChiKey: OGDAXVGHHCNRJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  207
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-[1-methyl-4-[1-methyl-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]propionamidoxime 在 palladium 10% on activated carbon 盐酸 、 氢气 作用下， 以 1,4-二氧六环 、 甲醇 、 水 为溶剂， 生成 4-amino-N-[5-({[5-({[3-amino-3-(hydroxyimino)propyl]amino}carbonyl)-1-methyl-1H-pyrrol-3-yl]amino}carbonyl)-1-methyl-1H-pyrrol-3-yl]-1-methyl-1H-pyrrole-2-carboxamide hydrochloride
  参考文献：
  名称：

  Acryloyl derivatives analogous to distamycin, process for preparing them, and their use as antitumor agents

  摘要：

  化合物是acryloyl取代的formula（I）的distamycin衍生物，其中：n为2、3或4；m为1或2；X和Y相同或不同，分别选自N和CH，为聚醚杂环链的每个杂环环；R1和R2相同或不同，选自氢、卤素和C1-C4烷基；R3为氢或卤素；B选自（a）、（b）、（c）、（d）、（e）、（f）、（g）和—C≡N；其中R4、R5、R6、R7、R8、R10、R11和R12独立地选自氢或C1-C4烷基；R9为氢或羟基，或其药用可接受的盐；条件是a）R4、R5和R6中至少有一个是烷基；b）聚杂环链内至少有一个杂环环不是吡咯；和c）X和Y对于相同的杂环环不同时为N；这些化合物可用作抗肿瘤剂。

  公开号：

  US06753316B1
• 作为产物：
  描述：

  1-methyl-4-<1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxamido>pyrrole-2-carboxamidopropionitrile 在 羟胺 作用下， 以 乙醇 为溶剂， 生成 3-[1-methyl-4-[1-methyl-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]propionamidoxime
  参考文献：
  名称：

  Benzoheterocyclic distamycin derivatives, process for preparing them, and their use as antitumor agents

  摘要：

  式(I)的苯并杂环二聚胺衍生物化合物，其中n为2、3或4；A为从O和S选择的杂原子或为NR基团，其中R为氢或C1-C4烷基；B为CH或N；R1为氢或C1-C4烷基；G从(a、b、c、d、e、f、g、h、i、j)和—C≡N组中选择；其中R5、R6、R7、R8、R9、R10、R11和R12独立地为氢或C1-C4烷基；T为式(II)或(III)中定义的基团，其中p为0或1；R2和R3独立地为氢、C1-C4烷基（可以被一个或多个氟原子取代）或C1-C4烷氧基；R4为C1-C4烷基或C1-C3卤代烷基；X1和X2为卤素原子或其药学上可接受的盐；至少其中一个R5、R6和R7为烷基。这些化合物可用作抗肿瘤剂。

  公开号：

  US06458768B1

文献信息

• Benzoheterocyclic distamycin derivatives, process for preparing them, and their use as antitumor agents
  申请人：Pharmacia & Upjohn, S.p.A.

  公开号：US06458768B1

  公开（公告）日：2002-10-01

  Compounds which are benzoheterocyclic distamycin derivatives of formula (I), wherein n is 2, 3 or 4; A is a heteroatom selected from O and S or is a group NR, wherein R is hydrogen or C1-C4 alkyl; B is CH or N; R1 is hydrogen or C1-C4 alkyl; G is selected from the group consisting of (a, b, c, d, e, f, g, h, i, j), and —C≡N; wherein R5, R6, R7, R8, R9, R10, R11 and R12 are, independently from each other, hydrogen or C1-C4 alkyl; T is a group of formula (II) or (III) as defined above, wherein p is 0 or 1; R2 and R3 are, independently from each other, hydrogen, C1-C4 alkyl optionally substituted by one or more fluorine atoms, or C1-C4 alkoxy; R4 is C1-C4 alkyl or C1-C3 haloalkyl; X1 and X2 are halogen atoms or pharmaceutically acceptable salts thereof; provided that at least one of R5, R6 and R7 is alkyl; are useful as antitumor agents.

  式(I)的苯并杂环二聚胺衍生物化合物，其中n为2、3或4；A为从O和S选择的杂原子或为NR基团，其中R为氢或C1-C4烷基；B为CH或N；R1为氢或C1-C4烷基；G从(a、b、c、d、e、f、g、h、i、j)和—C≡N组中选择；其中R5、R6、R7、R8、R9、R10、R11和R12独立地为氢或C1-C4烷基；T为式(II)或(III)中定义的基团，其中p为0或1；R2和R3独立地为氢、C1-C4烷基（可以被一个或多个氟原子取代）或C1-C4烷氧基；R4为C1-C4烷基或C1-C3卤代烷基；X1和X2为卤素原子或其药学上可接受的盐；至少其中一个R5、R6和R7为烷基。这些化合物可用作抗肿瘤剂。
• Distamycin derivatives, process for preparing them, and their use as antitumor and antiviral agents
  申请人：Pharmacia & Upjohn S.p.A.

  公开号：US06177408B1

  公开（公告）日：2001-01-23

  A compound which is a distamycin derivative of formula (I), wherein n is 2, 3 or 4; R0is C1-C4 alkyl or C1-C3 haloalkyl; R1 and R2, which may be the same or different, are each hydrogen, C1-C4 alkyl optionally substituted by one or more fluorine atoms, or C1-C4 alkoxy; X is a halogen atom; B is selected from (A, B, C, D, E, F, G, H, I, J and K); wherein R3, R4, R5, R6, R7, R8, and R9, which may be the same or different, are each hydrogen or C1-C4 alkyl, and m is 0, 1, or 2; or a pharmaceutically acceptable salt thereof. Such compounds are useful as antineoplastic and antiviral agents.

  一种化合物，为公式（I）的distamycin衍生物，其中n为2、3或4；R0为C1-C4烷基或C1-C3卤代烷基；R1和R2，可以相同也可以不同，分别为氢、C1-C4烷基（可选地被一个或多个氟原子取代）或C1-C4烷氧基；X为卤素原子；B从（A，B，C，D，E，F，G，H，I，J和K）中选择；其中R3，R4，R5，R6，R7，R8和R9，可以相同也可以不同，分别为氢或C1-C4烷基，m为0、1或2；或其药学上可接受的盐。这些化合物可用作抗肿瘤和抗病毒剂。
• DISTAMYCIN DERIVATIVES, PROCESS FOR PREPARING THEM, AND THEIR USE AS ANTITUMOR AND ANTIVIRAL AGENTS
  申请人：PHARMACIA & UPJOHN S.p.A.

  公开号：EP0912509B1

  公开（公告）日：2001-07-11
• BENZOHETEROCYCLIC DISTAMYCIN DERIVATIVES, PROCESS FOR PREPARING THEM, AND THEIR USE AS ANTITUMOR AGENTS
  申请人：Pharmacia Italia S.p.A.

  公开号：EP1064281B1

  公开（公告）日：2005-05-25
• US6177408B1
  申请人：——

  公开号：US6177408B1

  公开（公告）日：2001-01-23