(3-benzothiazol-2-yl-phenyl)-(9H-purin-6-yl)-amine | 920519-49-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: (3-benzothiazol-2-yl-phenyl)-(9H-purin-6-yl)-amine
• 英文别名: N-(3-(benzo[d]thiazol-2-yl)phenyl)-9H-purin-6-amine；N-[3-(1,3-benzothiazol-2-yl)phenyl]-7H-purin-6-amine
• CAS: 920519-49-9
• 化学式: C₁₈H₁₂N₆S
• 分子量: 344.399
• InChiKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-苯并噻唑-2-苯胺 、 6-氯嘌呤 以 乙二醇 为溶剂， 反应 3.0h， 生成 (3-benzothiazol-2-yl-phenyl)-(9H-purin-6-yl)-amine
  参考文献：
  名称：

  N-substituted 2′-(aminoaryl)benzothiazoles as kinase inhibitors: Hit identification and scaffold hopping

  摘要：

  Starting with a hit from vHTS attained by a docking procedure of virtual compounds into ATP pockets of different kinases applying the 4SCan (R) technology, variations of the adenine mimic resulted in the identification of promising scaffolds, giving rise to in vitro IC50 values in the nanomolar range on different kinases down to 63 nM. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.054

文献信息

• 2-arylbenzothiazole analogues and uses thereof
  申请人：Ehlert Jan

  公开号：US20070021446A1

  公开（公告）日：2007-01-25

  The present invention relates to compounds of the general formula (I) and salts, prodrugs, and stereoisomers thereof, wherein Y independently represents S, O, NR 2 , SO, SO 2 ; A independently represents a fife- or six-membered aromatic carbocycle or heterocycle and wherein R 1 to R 20 in formula (I) represent independently of each other a variety of different substituents comprising alkyl, aryl, aralkyl, alkylaryl, heteroaryl groups and monofunctional moieties.

  本发明涉及一般式(I)的化合物及其盐、前药和立体异构体，其中Y独立表示S、O、NR2、SO、SO2；A独立表示五元或六元芳香碳环或杂环，式(I)中的R1至R20独立地表示各种不同取代基，包括烷基、芳基、芳基烷基、烷基芳基、杂芳基团和单官能团。
• 2-Arylbenzothiazole analogues and uses thereof in the treatment of cancer
  申请人：4SC AG

  公开号：EP1746096A1

  公开（公告）日：2007-01-24

  The present invention relates to anticancer compounds of the general formula (I) and salts and physiologically functional derivatives thereof, wherein Y independently represents S, O, NR2, SO, SO2; A independently represents a five- or six-membered aromatic carbocycle or heterocycle and wherein R1 in formula (I) represents one of the heteroaryl groups defined in the claims.

  本发明涉及一般式（I）的抗癌化合物及其盐和生理功能衍生物，其中Y独立表示S、O、NR2、SO、SO2；A独立表示五元或六元芳香碳环或杂环，式（I）中的R1表示权利要求中定义的杂芳基中的一个。
• [EN] 2-ARYLBENZOTHIAZOLES AND USES THEREOF<br/>[FR] 2-ARYLBENZOTHIAZOLES ET LEURS UTILISATIONS
  申请人：4SC AG

  公开号：WO2007009524A1

  公开（公告）日：2007-01-25

  [EN] The present invention relates to compounds of the general formula (I) and salts, prodrugs, and stereoisomers thereof, formula (I),wherein Y independently represents S, O, NR², SO, SO₂; A independently represents a fife- or six-membered aromatic carbocycle or heterocycle and wherein R¹ to R²⁰ in formula (I) represent independently of each other a variety of different substituents comprising alkyl, aryl, aralkyl, alkylaryl, heteroaryl groups and monofunctional moieties.
  [FR] L'invention concerne des composés de formule générale (I), ainsi que leurs sels, promédicaments et steréoisomères, formule dans laquelle Y désigne, indépendamment, S, O, NR², SO, SO₂; A désigne, indépendamment un carbocycle ou un hétérocycle aromatique à cinq ou six chaînons, et où R¹ à R²⁰ désignent, dans la formule (I), indépendamment l'un de l'autre, une variété de différents substituants comprenant les groupes ci-après : alkyle, aryle, aralkyle, alkylaryle, hétéroaryle et des fractions monofonctionnelles.
• N-substituted 2′-(aminoaryl)benzothiazoles as kinase inhibitors: Hit identification and scaffold hopping
  作者：Stefan Tasler、Oliver Müller、Tanja Wieber、Thomas Herz、Rolf Krauss、Frank Totzke、Michael H.G. Kubbutat、Christoph Schächtele

  DOI：10.1016/j.bmcl.2009.01.054

  日期：2009.3

  Starting with a hit from vHTS attained by a docking procedure of virtual compounds into ATP pockets of different kinases applying the 4SCan (R) technology, variations of the adenine mimic resulted in the identification of promising scaffolds, giving rise to in vitro IC50 values in the nanomolar range on different kinases down to 63 nM. (C) 2009 Elsevier Ltd. All rights reserved.