| 780803-54-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• CAS: 780803-54-5
• 化学式: C₁₅H₁₆N₂O₂
• 分子量: 256.304
• InChiKey: GCRZQSUFHMMSKT-URLYPYJESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.57
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  49.41
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 、 三乙酰氧基硼氢化钠 作用下， 以 1,4-二氧六环 、 1,1-二氯乙烷 为溶剂， 生成
  参考文献：
  名称：

  Novel 4,4-Disubstituted Piperidine-Based C–C Chemokine Receptor-5 Inhibitors with High Potency against Human Immunodeficiency Virus-1 and an Improved human Ether-a-go-go Related Gene (hERG) Profile

  摘要：

  We recently described (J. Med. Chem. 2008, 51, 6538-6546) a novel class of CCR5 antagonists with strong anti-HIV potency. Herein, we detail SAR converting leads 1 and 2 to druglike molecules. The pivotal structural motif enabling this transition was the secondary sulfonamide substituent. Further fine-tuning of the substituent pattern in the sulfonamide paved the way to enhancing potency and bioavailability and minimizing hERG inhibition, resulting in discovery of clinical compound 122 (GSK163929).

  DOI：

  10.1021/jm200279v
• 作为产物：
  描述：

  N-Benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine 在 1-氯乙基氯甲酸酯 、 palladium 10% on activated carbon 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 1,2-二氯乙烷 为溶剂， 20.0 ℃ 、310.27 kPa 条件下， 生成
  参考文献：
  名称：

  Novel 4,4-Disubstituted Piperidine-Based C–C Chemokine Receptor-5 Inhibitors with High Potency against Human Immunodeficiency Virus-1 and an Improved human Ether-a-go-go Related Gene (hERG) Profile

  摘要：

  We recently described (J. Med. Chem. 2008, 51, 6538-6546) a novel class of CCR5 antagonists with strong anti-HIV potency. Herein, we detail SAR converting leads 1 and 2 to druglike molecules. The pivotal structural motif enabling this transition was the secondary sulfonamide substituent. Further fine-tuning of the substituent pattern in the sulfonamide paved the way to enhancing potency and bioavailability and minimizing hERG inhibition, resulting in discovery of clinical compound 122 (GSK163929).

  DOI：

  10.1021/jm200279v

文献信息

• Fused Thiophene Derivatives as Kinase Inhibitors
  申请人：Alexander Rikki Peter

  公开号：US20100305066A1

  公开（公告）日：2010-12-02

  A series of 5,6-dihydro-1-benzothiophen-7(4H)-one derivatives, and analogues thereof, which are substituted in the 2-position by an optionally substituted morpholin-4-yl moiety, being selective inhibitors of PI3 kinase enzymes, are accordingly of benefit in medicine, for example in the treatment of inflammatory, autoimmune, cardiovascular, neurodegenerative, metabolic, oncological, nociceptive or ophthalmic conditions.

  一系列取代了可选取代的吗啡啶-4-基的2位的5,6-二氢-1-苯并噻吩-7（4H）-酮衍生物及其类似物，是PI3激酶酶的选择性抑制剂，因此在医学上具有益处，例如用于治疗炎症、自身免疫、心血管、神经退行性、代谢、肿瘤、疼痛或眼科疾病。
• FUSED THIOPHENE DERIVATIVES AS KINASE INHIBITORS
  申请人：UCB Pharma S.A.

  公开号：EP2029570B1

  公开（公告）日：2014-10-15
• US8324204B2
  申请人：——

  公开号：US8324204B2

  公开（公告）日：2012-12-04