2-(2-amino-7(9)H-purin-6-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone | 100398-10-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2-amino-7(9)H-purin-6-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone
• 英文别名: 2-Amino-6-(4-brom-benzoylmethyl)-thiopurin；2-((2-amino-9H-purin-6-yl)thio)-1-(4-bromophenyl)ethanone；2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone
• CAS: 100398-10-5
• 化学式: C₁₃H₁₀BrN₅OS
• 分子量: 364.225
• InChiKey: QCIUQGMYQZLWQV-UHFFFAOYSA-N

物化性质

• 熔点：
  178-180 °C
• 沸点：
  530.5±60.0 °C(Predicted)
• 密度：
  1.85±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  123
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(2-amino-7(9)H-purin-6-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以94%的产率得到2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanol
  参考文献：
  名称：

  6-α-羟烷基（芳烷基，杂基）硫嘌呤的合成及其对某些免疫发生反应的影响

  摘要：

  , NN Ie-d I Ia-j Ia: R = NH~, R' = Ph; Ib：R-----NH=，R' -4-CHsOC6H4；Ic：R = NH~，R' = 4-NOsCeH，；Id：R = NH 2 ，R' =4 Br C eH ，；IIa: R = H , R ' = B ut ; II15: R = H , R = P h ; Ilc: R = = H, R':--4-CH3C~H,; Ild：R----H，R'-----4-O=NC6Hj Ile：R = H，R'=4-BrCeH~；IIf: R = H , R'-----cc-thienvj~ I Ig : R=NH=, R ' = P h ; II h ：R = NH 2 ，R' = 4-CH 3 OCeH~ ；II i : R = NH~.R' = 4-O~NC6H4; I lj : R ----NH=, R'-----4-BrCeH~。

  DOI：

  10.1007/bf00763779
• 作为产物：
  描述：

  6-硫鸟嘌呤 、 2,4'-二溴苯乙酮 在 sodium hydroxide 作用下， 以89%的产率得到2-(2-amino-7(9)H-purin-6-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone
  参考文献：
  名称：

  6-α-羟烷基（芳烷基，杂基）硫嘌呤的合成及其对某些免疫发生反应的影响

  摘要：

  , NN Ie-d I Ia-j Ia: R = NH~, R' = Ph; Ib：R-----NH=，R' -4-CHsOC6H4；Ic：R = NH~，R' = 4-NOsCeH，；Id：R = NH 2 ，R' =4 Br C eH ，；IIa: R = H , R ' = B ut ; II15: R = H , R = P h ; Ilc: R = = H, R':--4-CH3C~H,; Ild：R----H，R'-----4-O=NC6Hj Ile：R = H，R'=4-BrCeH~；IIf: R = H , R'-----cc-thienvj~ I Ig : R=NH=, R ' = P h ; II h ：R = NH 2 ，R' = 4-CH 3 OCeH~ ；II i : R = NH~.R' = 4-O~NC6H4; I lj : R ----NH=, R'-----4-BrCeH~。

  DOI：

  10.1007/bf00763779

文献信息

• DUNAEV V. V.; ALEKSANDROVA E. V.; KRASOVSKIJ A. N.; MILONOVA N. P.; TISHK+, XIM.-FARMATS. ZH., 20,(1986) N 10, 1198-1202
  作者：DUNAEV V. V.、 ALEKSANDROVA E. V.、 KRASOVSKIJ A. N.、 MILONOVA N. P.、 TISHK+

  DOI：——

  日期：——
• IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES
  申请人：Oettgen Peter

  公开号：US20110071142A1

  公开（公告）日：2011-03-24

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor. The present invention also relates to various compounds described herein (e.g., a compound of Formula XI), their pharmaceutically acceptable salts and to methods of using said compounds as described herein.
• [EN] IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES<br/>[FR] IDENTIFICATION ET UTILISATION DE PETITES MOLÉCULES VISANT À MODULER LE FONCTIONNEMENT DES FACTEURS DE TRANSCRIPTION ET À TRAITER LES MALADIES ASSOCIÉES AUX FACTEURS DE TRANSCRIPTION
  申请人：BETH ISRAEL HOSPITAL

  公开号：WO2011014299A2

  公开（公告）日：2011-02-03

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor. The present invention also relates to various compounds described herein (e.g., a compound of Formula XI), their pharmaceutically acceptable salts and to methods of using said compounds as described herein.