6,6-dimethyl-4-oxo-tetrahydro-thiopyran-3-carboxylic acid methyl ester | 1065182-58-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烷
• 英文名称: 6,6-dimethyl-4-oxo-tetrahydro-thiopyran-3-carboxylic acid methyl ester
• 英文别名: methyl 6,6-dimethyl-4-oxothiane-3-carboxylate
• CAS: 1065182-58-2
• 化学式: C₉H₁₄O₃S
• 分子量: 202.274
• InChiKey: SBFHPNAIMQJGNV-UHFFFAOYSA-N

物化性质

• 沸点：
  290.3±40.0 °C(Predicted)
• 密度：
  1.133±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  68.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6,6-dimethyl-4-oxo-tetrahydro-thiopyran-3-carboxylic acid methyl ester 在 硫酸 、 水 作用下， 生成 2,2-dimethylthian-4-one
  参考文献：
  名称：

  [EN] PYRIDINE DERIVATIVES WITH C-LINKED CYCLIC SUBSTITUENTS AS CGAS INHIBITORS
  [FR] DÉRIVÉS DE PYRIDINE AYANT DES SUBSTITUANTS CYCLIQUES LIÉS À C EN TANT QU'INHIBITEURS DE CGAS

  摘要：

  The invention relates to new proline derivatives of formula (I) as cGAS inhibitors, wherein R1, R2, R3, R4, R5, R6, R7, R8, R9, R10and G are defined as in claim 1, and prodrugs or pharmaceutically acceptable salts of these compounds for the treatment of diseases such as systemic lupus erythematosus, systemic sclerosis (SSc), non-alcoholic steatotic hepatitis (NASH), interstitial lung disease (ILD) and idiopathic pulmonary fibrosis (IPF).

  公开号：

  WO2022238335A1
• 作为产物：
  描述：

  3,3-二甲基丙烯酸甲酯 在 哌啶 、 苄基三甲基氢氧化铵 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 36.25h， 生成 6,6-dimethyl-4-oxo-tetrahydro-thiopyran-3-carboxylic acid methyl ester
  参考文献：
  名称：

  [EN] PYRIDINE DERIVATIVES WITH C-LINKED CYCLIC SUBSTITUENTS AS CGAS INHIBITORS
  [FR] DÉRIVÉS DE PYRIDINE AYANT DES SUBSTITUANTS CYCLIQUES LIÉS À C EN TANT QU'INHIBITEURS DE CGAS

  摘要：

  The invention relates to new proline derivatives of formula (I) as cGAS inhibitors, wherein R1, R2, R3, R4, R5, R6, R7, R8, R9, R10and G are defined as in claim 1, and prodrugs or pharmaceutically acceptable salts of these compounds for the treatment of diseases such as systemic lupus erythematosus, systemic sclerosis (SSc), non-alcoholic steatotic hepatitis (NASH), interstitial lung disease (ILD) and idiopathic pulmonary fibrosis (IPF).

  公开号：

  WO2022238335A1

文献信息

• INDOLE CARBOXAMIDES AS IKK2 INHIBITORS
  申请人：Boehm Jeffrey Charles

  公开号：US20120040958A1

  公开（公告）日：2012-02-16

  The invention is directed to novel indole carboxamide compounds. Specifically, the invention is directed to compounds according to formula (I): wherein R1, R2, R3, R4, and m are as defined herein. The compounds of the invention are inhibitors of IKK2 and can be useful in the treatment of disorders associated with inappropriate IKK2 (also known as IKKβ) activity, such as rheumatoid arthritis, asthma, rhinitis, and COPD (chronic obstructive pulmonary disease). Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting IKK2 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型吲哚羧酰胺化合物。具体而言，本发明涉及符合式(I)的化合物：其中R1、R2、R3、R4和m的定义如本文所述。本发明的化合物是IKK2的抑制剂，可用于治疗与不适当的IKK2（也称为IKKβ）活性相关的疾病，如类风湿性关节炎、哮喘、鼻炎和COPD（慢性阻塞性肺疾病）。因此，本发明进一步涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制IKK2活性和治疗与之相关的疾病的方法。
• Indole carboxamides as IKK2 inhibitors
  申请人：GlaxoSmithKline LLC

  公开号：US08071584B2

  公开（公告）日：2011-12-06

  The invention is directed to novel indole carboxamide derivatives. Specifically, the invention is directed to compounds according to formula (I): wherein R1, R2, R3, R4, and m are as defined herein. The compounds of the invention are inhibitors of IKK2 and can be useful in the treatment of disorders associated with inappropriate IKK2 (also known as IKKβ) activity, such as rheumatoid arthritis, asthma, rhinitis, and COPD (chronic obstructive pulmonary disease). Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting IKK2 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型的吲哚羧酰胺衍生物。具体而言，本发明涉及式（I）所示的化合物：其中R1、R2、R3、R4和m的定义如本文所述。本发明所述的化合物是IKK2的抑制剂，可用于治疗与不适当的IKK2（也称为IKKβ）活性相关的疾病，如类风湿性关节炎、哮喘、鼻炎和COPD（慢性阻塞性肺疾病）。因此，本发明进一步涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物抑制IKK2活性和治疗与之相关的疾病的方法。
• 3,5-Disubstituted-indole-7-carboxamides as IKKβ Inhibitors: Optimization of Oral Activity via the C3 Substituent
  作者：Jeffrey K. Kerns、Jakob Busch-Petersen、Wei Fu、Jeffrey C. Boehm、Hong Nie、Michael Muratore、Ann Bullion、Guoliang Lin、Huijie Li、Roderick Davis、Xichen Lin、Ami S. Lakdawala、Rick Cousins、Rita Field、Jeremy Payne、David D. Miller、Paul Bamborough、John A. Christopher、Ian Baldwin、Ruth R. Osborn、John Yonchuk、Edward Webb、William L. Rumsey

  DOI：10.1021/acsmedchemlett.8b00291

  日期：2018.12.13

  I kappa B kinase beta (IKK beta or IKK2) is a key regulator of nuclear factor kappa B (NF-kappa B) and has received attention as a therapeutic target. Herein we report on the optimization of a series of 3,5-disubstituted-indole-7-carboxamides for oral activity. In doing so, we focused attention on potency, ligand efficiency (LE), and physicochemical properties and have identified compounds 24 and (R)-28 as having robust in vivo activity.
• WO2008/118724
  申请人：——

  公开号：——

  公开（公告）日：——
• US8071584B2
  申请人：——

  公开号：US8071584B2

  公开（公告）日：2011-12-06