1-环庚基-6-(甲基硫代)-1H-吡唑并[3,4-d]嘧啶 | 1044145-56-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 中文名称: 1-环庚基-6-(甲基硫代)-1H-吡唑并[3,4-d]嘧啶
• 英文名称: 1-cycloheptyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine
• 英文别名: 1-cycloheptyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
• CAS: 1044145-56-3
• 化学式: C₁₃H₁₈N₄S
• 分子量: 262.379
• InChiKey: CIRWLVZASHTRTF-UHFFFAOYSA-N

物化性质

• 沸点：
  456.1±37.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  68.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  1-环庚基-6-(甲基硫代)-1H-吡唑并[3,4-d]嘧啶 在 Oxone 作用下， 以 甲醇 、 水 、 二甲基亚砜 为溶剂， 生成 4-N-(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)benzene-1,4-diamine
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I)

  摘要：

  A novel class of pyrazolopyrimidine-sulfonamides was discovered as selective dual inhibitors of aurora kinase A (AKA) and cyclin-dependent kinase 1 (CDK1). These inhibitors were originally designed based on an early lead (compound I). SAR development has led to the discovery of potent inhibitors with single digit nM IC(50)s towards both AKA and CDK1. An exemplary compound 1a has demonstrated good efficacy in an HCT116 colon cancer xenograft model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.129
• 作为产物：
  描述：

  环庚醇 、 6-(甲基硫代)-1H-吡唑并[3,4-d]嘧啶 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 以65%的产率得到1-环庚基-6-(甲基硫代)-1H-吡唑并[3,4-d]嘧啶
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I)

  摘要：

  A novel class of pyrazolopyrimidine-sulfonamides was discovered as selective dual inhibitors of aurora kinase A (AKA) and cyclin-dependent kinase 1 (CDK1). These inhibitors were originally designed based on an early lead (compound I). SAR development has led to the discovery of potent inhibitors with single digit nM IC(50)s towards both AKA and CDK1. An exemplary compound 1a has demonstrated good efficacy in an HCT116 colon cancer xenograft model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.129

文献信息

• Modulators of Mitotic Kinases
  申请人：Kasibhatla Srinivas Rao

  公开号：US20100190787A1

  公开（公告）日：2010-07-29

  The invention relates to compounds of Formula (I), a prodrug, a polymorph, a tautomer, an enantiomer, a stereoisomer, a solvate, an N-oxide, or a pharmaceutically acceptable salt thereof: (formula should be inserted here) which have inhibitory effect on one or more protein kinases that are involved in cell mitosis.

  本发明涉及式（I）的化合物，一种前药、多晶形、互变异构体、对映异构体、立体异构体、溶剂化物、N-氧化物或其药学上可接受的盐：（应在此处插入式）它们具有对参与细胞有丝分裂的一个或多个蛋白激酶具有抑制作用。
• WO2008/94575
  申请人：——

  公开号：——

  公开（公告）日：——
• 1-H-PYRAZOLO[3,4B]PYRIMIDINE DERIVATIVES AND THEIR USE AS MODULATORS OF MITOTIC KINASES
  申请人：Biogen Idec MA, Inc.

  公开号：EP2108020A2

  公开（公告）日：2009-10-14
• [EN] MODULATORS OF MITOTIC KINASES<br/>[FR] MODULATEURS DE KINASES MITOTIQUES
  申请人：BIOGEN IDEC INC

  公开号：WO2008094575A2

  公开（公告）日：2008-08-07

  [EN] The invention relates to compounds of Formula (I), a prodrug, a polymorph, a tautomer, an enantiomer, a stereoisomer, a solvate, an N-oxide, or a pharmaceutically acceptable salt thereof: (formula should be inserted here) which have inhibitory effect on one or more protein kinases that are involved in cell mitosis.
  [FR] L'invention concerne des composés représentés par la formule (I), un promédicament, un polymorphe, un tautomère, un énantiomère, un stéréoisomères, un solvate, un N-oxyde ou un sel pharmaceutiquement acceptable de ces composés : ( la formule doit être insérée ici) qui possèdent un effet inhibiteur sur une ou plusieurs protéines kinases impliquées dans la mitose cellulaire.
• Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I)
  作者：Lin Zhang、Junhua Fan、Jer-Hong Chong、Angela Cesena、Betty Y.Y. Tam、Charles Gilson、Christina Boykin、Deping Wang、Dikran Aivazian、Doug Marcotte、Guangqing Xiao、Jean-Yves Le Brazidec、Jinhua Piao、Karen Lundgren、Kevin Hong、Khang Vu、Khanh Nguyen、Liang-Shang Gan、Laura Silvian、Leona Ling、Min Teng、Mitchell Reff、Nicole Takeda、Noel Timple、Qin Wang、Ron Morena、Samina Khan、Shuo Zhao、Tony Li、Wen-Cherng Lee、Arthur G. Taveras、Jianhua Chao

  DOI：10.1016/j.bmcl.2011.06.129

  日期：2011.9

  A novel class of pyrazolopyrimidine-sulfonamides was discovered as selective dual inhibitors of aurora kinase A (AKA) and cyclin-dependent kinase 1 (CDK1). These inhibitors were originally designed based on an early lead (compound I). SAR development has led to the discovery of potent inhibitors with single digit nM IC(50)s towards both AKA and CDK1. An exemplary compound 1a has demonstrated good efficacy in an HCT116 colon cancer xenograft model. (C) 2011 Elsevier Ltd. All rights reserved.