methanesulfonic acid 3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)benzoimidazol-1-yl]propyl ester | 705263-44-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: methanesulfonic acid 3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)benzoimidazol-1-yl]propyl ester
• 英文别名: methanesulfonic acid 3-[6-[2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-benzoimidazol-1-yl]-propyl ester；3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)benzimidazol-1-yl]propyl methanesulfonate
• CAS: 705263-44-1
• 化学式: C₂₂H₂₃N₅O₃S
• 分子量: 437.522
• InChiKey: SMTAMSQTRDGPAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  100
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methanesulfonic acid 3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)benzoimidazol-1-yl]propyl ester 、 二甲胺 以 四氢呋喃 为溶剂， 反应 0.5h， 以100%的产率得到dimethyl-{3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-benzoimidazol-1-yl]-propyl}-amine
  参考文献：
  名称：

  Dihydropyrrolopyrazole Transforming Growth Factor-β Type I Receptor Kinase Domain Inhibitors:  A Novel Benzimidazole Series with Selectivity versus Transforming Growth Factor-β Type II Receptor Kinase and Mixed Lineage Kinase-7

  摘要：

  Novel dihydropyrrolopyrazole-substituted benzimidazoles were synthesized and evaluated in vitro as inhibitors of transforming growth factor-beta type I receptor (TGF-beta RI), TGF-beta RII, and mixed lineage kinase-7 (MLK-7). These compounds were found to be potent TGF-beta RI inhibitors and selective versus TGF-beta RII and MLK-7 kinases. Benzimidazole derivative 8b was active in an in vivo target (TGF-beta RI) inhibition assay.

  DOI：

  10.1021/jm058209g
• 作为产物：
  描述：

  5-碘苯并咪唑 在 吡啶 、 四(三苯基膦)钯 、 sodium hydride 、 碳酸氢钠 、 溶剂黄146 作用下， 以 四氢呋喃 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.17h， 生成 methanesulfonic acid 3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)benzoimidazol-1-yl]propyl ester
  参考文献：
  名称：

  Dihydropyrrolopyrazole Transforming Growth Factor-β Type I Receptor Kinase Domain Inhibitors:  A Novel Benzimidazole Series with Selectivity versus Transforming Growth Factor-β Type II Receptor Kinase and Mixed Lineage Kinase-7

  摘要：

  Novel dihydropyrrolopyrazole-substituted benzimidazoles were synthesized and evaluated in vitro as inhibitors of transforming growth factor-beta type I receptor (TGF-beta RI), TGF-beta RII, and mixed lineage kinase-7 (MLK-7). These compounds were found to be potent TGF-beta RI inhibitors and selective versus TGF-beta RII and MLK-7 kinases. Benzimidazole derivative 8b was active in an in vivo target (TGF-beta RI) inhibition assay.

  DOI：

  10.1021/jm058209g

文献信息

• [EN] NOVEL COMPOUNDS AS PHARMACEUTICAL AGENTS<br/>[FR] DERIVES PYRAZOLO CONDENSES
  申请人：LILLY CO ELI

  公开号：WO2004050659A1

  公开（公告）日：2004-06-17

  The current invention relates to compounds of the formula:(Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  目前的发明涉及以下式(Ia)的化合物及其药用盐，以及它们作为TGF-beta信号传导抑制剂用于治疗患有癌症和其他疾病的患者的用途，通过给予这些化合物进行治疗。
• Novel compounds as pharmaceutical agents
  申请人：Beight Wade Douglas

  公开号：US20060058295A1

  公开（公告）日：2006-03-16

  The current invention relates to compounds of the formula: (Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  本发明涉及以下化合物的公式：（Ia），以及其药学上可接受的盐，并通过给予该化合物的途径将其用作TGF-beta信号转导抑制剂，以治疗患有癌症和其他疾病的患者。
• CONDENSED PYRAZOLO DERIVATIVES
  申请人：ELI LILLY AND COMPANY

  公开号：EP1567527A1

  公开（公告）日：2005-08-31
• US7405299B2
  申请人：——

  公开号：US7405299B2

  公开（公告）日：2008-07-29
• Dihydropyrrolopyrazole Transforming Growth Factor-β Type I Receptor Kinase Domain Inhibitors:  A Novel Benzimidazole Series with Selectivity versus Transforming Growth Factor-β Type II Receptor Kinase and Mixed Lineage Kinase-7
  作者：Hong-yu Li、Yan Wang、Charles R. Heap、Chi-Hsin R. King、Sreenivasa R. Mundla、Matthew Voss、David K. Clawson、Lei Yan、Robert M. Campbell、Bryan D. Anderson、Jill R. Wagner、Karen Britt、Ku X. Lu、William T. McMillen、Jonathan M. Yingling

  DOI：10.1021/jm058209g

  日期：2006.3.1

  Novel dihydropyrrolopyrazole-substituted benzimidazoles were synthesized and evaluated in vitro as inhibitors of transforming growth factor-beta type I receptor (TGF-beta RI), TGF-beta RII, and mixed lineage kinase-7 (MLK-7). These compounds were found to be potent TGF-beta RI inhibitors and selective versus TGF-beta RII and MLK-7 kinases. Benzimidazole derivative 8b was active in an in vivo target (TGF-beta RI) inhibition assay.