β-[1-methyl-3-[1-methyl-4-nitropyrrole-2-carboxamido]pyrazole-5-carboxamido]propionitrile | 177409-28-8

• 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: β-[1-methyl-3-[1-methyl-4-nitropyrrole-2-carboxamido]pyrazole-5-carboxamido]propionitrile
• 英文别名: N-(2-cyanoethyl)-2-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrazole-3-carboxamide
• CAS: 177409-28-8
• 化学式: C₁₄H₁₅N₇O₄
• 分子量: 345.318
• InChiKey: GKPJWDZXCWTXQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  151
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  β-[1-methyl-3-[1-methyl-4-nitropyrrole-2-carboxamido]pyrazole-5-carboxamido]propionitrile 在 palladium on activated charcoal 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 生成 N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1,3-thiazole-4-carboxamide;hydrochloride
  参考文献：
  名称：

  Structure-activity relationship of novel tallimustine derivatives: synthesis and antitumor activity

  摘要：

  Oligopeptide-like derivatives structurally related to the antitumor agent tallimustine, where one or two pyrrole rings were replaced by pyrazole or thiazole rings and bearing benzoyl nitrogen mustard or bromoacryloyl moieties were synthesized and evaluated in vitro and in vivo against L1210 murine leukemia. Compounds 9 and 12 showed antitumor activity higher than or comparable with that of tallimustine. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00205-3
• 作为产物：
  描述：

  1-甲基-4-硝基-1H-吡咯-2-羰酰氯 、 1-methyl-3-aminopyrazole-5-carboxamidopropionitrile 在 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 生成 β-[1-methyl-3-[1-methyl-4-nitropyrrole-2-carboxamido]pyrazole-5-carboxamido]propionitrile
  参考文献：
  名称：

  Distamycin A analogues as antitumour or antiviral agents

  摘要：

  本发明涉及式(I)的化合物。##STR1##本发明的化合物可用作抗肿瘤或抗病毒剂。

  公开号：

  US05753629A1

文献信息

• Distamycin A analogues as antitumour or antiviral agents
  申请人：Pharmacia S.p.A.

  公开号：US05753629A1

  公开（公告）日：1998-05-19

  The present invention relates to compounds of formula (I) ##STR1## The compounds of the invention are useful as antitumor or antiviral agents.

  本发明涉及式(I)的化合物。##STR1##本发明的化合物可用作抗肿瘤或抗病毒剂。
• DISTAMYCIN A ANALOGUES AS ANTITUMOUR OR ANTIVIRAL AGENTS
  申请人：Pharmacia Italia S.p.A.

  公开号：EP0722446B1

  公开（公告）日：2002-12-11
• Structure-activity relationship of novel tallimustine derivatives: synthesis and antitumor activity
  作者：Pier Giovanni Baraldi、Italo Beria、Barbara Cacciari、Laura Capolongo、Paolo Cozzi、Nicola Mongelli、Romeo Romagnoli、Giampiero Spalluto

  DOI：10.1016/0960-894x(96)00205-3

  日期：1996.6

  Oligopeptide-like derivatives structurally related to the antitumor agent tallimustine, where one or two pyrrole rings were replaced by pyrazole or thiazole rings and bearing benzoyl nitrogen mustard or bromoacryloyl moieties were synthesized and evaluated in vitro and in vivo against L1210 murine leukemia. Compounds 9 and 12 showed antitumor activity higher than or comparable with that of tallimustine. Copyright (C) 1996 Elsevier Science Ltd