(9CI)-5,6,7,8-四氢-2-甲基吡啶并[4,3-d]嘧啶 | 676994-65-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 中文名称: (9CI)-5,6,7,8-四氢-2-甲基吡啶并[4,3-d]嘧啶
• 中文别名: 2-甲基-5H,6H,7H,8H-吡啶并[4,3-D]嘧啶
• 英文名称: 2-methyl-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidine
• 英文别名: 2-Methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
• CAS: 676994-65-3
• 化学式: C₈H₁₁N₃
• mdl: MFCD09040774
• 分子量: 149.195
• InChiKey: WFGUTPUYXDVQLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,4-bis(benzyloxy)-5-chlorobenzoic acid 、 (9CI)-5,6,7,8-四氢-2-甲基吡啶并[4,3-d]嘧啶 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Identification and optimization of novel Hsp90 inhibitors with tetrahydropyrido[4,3-d]pyrimidines core through shape-based screening

  摘要：

  Rapid Overlay of Chemical Structures (ROCS), which can rapidly identify potentially active compounds by shape comparison, is recognized as a powerful virtual screening tool. By ROCS, a class of novel Hsp90 inhibitors was identified. The calculated binding mode of the most potent hit 36 guided us to design and synthesize a series of analogs (57a-57h). Over 100-fold improvement was achieved in the target-based assay. The most potent compound 57h inhibited Hsp90 with IC50 0.10 +/- 0.01 mu M. It also showed much improved cell potency and ligand efficiency. Our study showed that ROCS is efficient in the identification of novel cores of Hsp90 inhibitors. 57h can be ideal leads for further optimization. (C) 2014 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2014.03.061
• 作为产物：
  描述：

  N-叔丁氧羰基-4-哌啶酮 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 50.5h， 生成 (9CI)-5,6,7,8-四氢-2-甲基吡啶并[4,3-d]嘧啶
  参考文献：
  名称：

  Identification and optimization of novel Hsp90 inhibitors with tetrahydropyrido[4,3-d]pyrimidines core through shape-based screening

  摘要：

  Rapid Overlay of Chemical Structures (ROCS), which can rapidly identify potentially active compounds by shape comparison, is recognized as a powerful virtual screening tool. By ROCS, a class of novel Hsp90 inhibitors was identified. The calculated binding mode of the most potent hit 36 guided us to design and synthesize a series of analogs (57a-57h). Over 100-fold improvement was achieved in the target-based assay. The most potent compound 57h inhibited Hsp90 with IC50 0.10 +/- 0.01 mu M. It also showed much improved cell potency and ligand efficiency. Our study showed that ROCS is efficient in the identification of novel cores of Hsp90 inhibitors. 57h can be ideal leads for further optimization. (C) 2014 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2014.03.061

文献信息

• ESTROGEN MODULATORS
  申请人：Bailey Simon

  公开号：US20070149564A1

  公开（公告）日：2007-06-28

  The present application is directed to a new class of isoxazoles and their use as estrogen modulators.

  本申请涉及一种新型异噁唑类化合物及其作为雌激素调节剂的用途。
• METHOD OF TREATING CONDITIIONS WITH KINASE INHIBITORS
  申请人：ALLERGAN, INC.

  公开号：US20130237537A1

  公开（公告）日：2013-09-12

  The present invention relates to a method of treating ophthalmic diseases and conditions, e.g. diabetic retinopathy, age-related macular degeneration, retinopathy of prematurity, etc., in a subject comprising administering to said subject a therapeutically effective amount of at least one compound of formula I or a prodrug, pharmaceutically acceptable salt, racemic mixtures or enantiomers of said compound. The compounds of formula I are capable of modulating tyrosine kinase signal transduction in order to regulate, modulate and/or inhibit abnormal cell proliferation.

  本发明涉及一种治疗眼科疾病和病况的方法，例如糖尿病视网膜病变、老年性黄斑变性、早产儿视网膜病变等，在一个受试者中，包括向该受试者施用至少一种式I的化合物的治疗有效量，或者该化合物的前药、药学上可接受的盐、拉丁混合物或对映体。式I的化合物能够调节酪氨酸激酶信号传导，以调节、调制和/或抑制异常细胞增殖。
• KINASE INHIBITORS
  申请人：ALLERGAN, INC.

  公开号：US20130237538A1

  公开（公告）日：2013-09-12

  The present invention relates to compounds of formulae I and II wherein the variables are as defined herein. These compounds are capable of modulating tyrosine kinase signal transduction in order to regulate, modulate and/or inhibit abnormal cell proliferation.

  本发明涉及以下式I和II的化合物 其中变量如本文所定义。这些化合物能够调节酪氨酸激酶信号传导，以调节、调控和/或抑制异常细胞增殖。
• [EN] PYRAZOLE AMIDES FOR TREATING HIV INFECTIONS<br/>[FR] PYRAZOLE AMIDES DESTINES AU TRAITEMENT D'INFECTIONS PAR LE VIH
  申请人：PFIZER LTD

  公开号：WO2004029051A1

  公开（公告）日：2004-04-08

  This invention relates to pyrazole derivatives of formula (I) or pharmaceutically acceptable salts, solvates or derivative thereof, wherein R' to R4, n W, X and Y are defined in the description, and to processes for the preparation thereof, intermediates used in their preparation of, compositions containing them and the uses of such derivatives. The compounds of the present invention bind to the enzyme reverse transcriptase and are modulators, especially inhibitors thereof. As such the compounds of the present invention are useful ín the treatment of a variety of disorders including those in which the inhibition of reverse transcriptase is implicated. Disorders of interest include those caused by Human Immunodificiency Virus (HIV) and genetically related retroviruses, such as Acquired Immune Deficiency Syndrome (AIDS).

  这项发明涉及式(I)的吡唑衍生物或其药用可接受的盐、溶剂或衍生物，其中R'到R4、n、W、X和Y在描述中有定义，并涉及其制备方法、用于制备它们的中间体、含有它们的组合物以及这些衍生物的用途。本发明的化合物结合到酶逆转录酶上，并且是其调节剂，特别是其抑制剂。因此，本发明的化合物在治疗各种疾病中是有用的，包括那些逆转录酶抑制被牵涉其中的疾病。感兴趣的疾病包括由人类免疫缺陷病毒（HIV）和遗传相关的逆转录病毒引起的疾病，如获得性免疫缺陷综合症（AIDS）。
• [EN] NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO<br/>[FR] NOUVEAUX COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET PROCÉDÉS CORRESPONDANTS
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2010149684A1

  公开（公告）日：2010-12-29

  New compounds are disclosed which have utility in the treatment of a variety of metabolic related conditions in a patient. The compounds of this invention have the structure (I): wherein R1, R2, R3, n, p, q, and Ar are as defined herein, including stereoisomers, solvates and pharmaceutically acceptable salts thereof. Also disclosed are pharmaceutical compositions comprising a compound of this invention, as well as methods relating to the use thereof in a patient in need thereof.

  本发明公开了具有结构(I)的新化合物，其在患者中治疗各种与代谢相关的病症具有实用性：其中R1、R2、R3、n、p、q和Ar如本文所定义，包括立体异构体、溶剂合物和药学上可接受的盐。还公开了包含本发明化合物的药物组合物，以及关于其在有需要的患者中使用的方法。