2-甲基-2-[3-(4,4,5,5-四甲基-[1,3,2]二噁硼烷-2-基)-苯基]-丙腈 | 1160502-10-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-甲基-2-[3-(4,4,5,5-四甲基-[1,3,2]二噁硼烷-2-基)-苯基]-丙腈
• 英文名称: 2-methyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propionitrile
• 英文别名: 2-Methyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanenitrile；2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
• CAS: 1160502-10-2
• 化学式: C₁₆H₂₂BNO₂
• 分子量: 271.167
• InChiKey: KRZVGACTXWZULF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.79
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  42.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-甲基-2-[3-(4,4,5,5-四甲基-[1,3,2]二噁硼烷-2-基)-苯基]-丙腈 在 lithium aluminium tetrahydride 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 为溶剂， 反应 5.5h， 生成 2-(3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl)-2-methylpropan-1-amine
  参考文献：
  名称：

  Discovery of Selective, Orally Bioavailable Pyrazolopyridine Inhibitors of Protein Kinase Cθ (PKCθ) That Ameliorate Symptoms of Experimental Autoimmune Encephalomyelitis

  摘要：

  PKC theta plays an important role in T cell biology and is a validated target for a number of disease states. A series of potent and selective PKC theta inhibitors were designed and synthesized starting from a HTS hit compound. Cell activity, while initially a challenge to achieve, was built into the series by transforming the nitrile unit of the scaffold into a primary amine, the latter predicted to form a new hydrogen bond to Asp508 near the entrance of the ATP binding site of PKC theta. Significant improvements in physiochemical parameters were observed on introduction of an oxetane group proximal to a primary amine leading to compound 22, which demonstrated a reduction of symptoms in a mouse model of multiple sclerosis.

  DOI：

  10.1021/acsmedchemlett.9b00134
• 作为产物：
  描述：

  2-(3-溴苯基)-2-甲基丙腈 、 联硼酸频那醇酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 作用下， 以 1,4-二氧六环 为溶剂， 以82.4 %的产率得到2-甲基-2-[3-(4,4,5,5-四甲基-[1,3,2]二噁硼烷-2-基)-苯基]-丙腈
  参考文献：
  名称：

  p38α-MK2抑制剂化合物、药物组合物及其应用

  摘要：

  一种式I所示的化合物、其消旋体、立体异构体、互变异构体、同位素标记物、氮氧化物、溶剂化物、多晶型物、药学上可接受的盐或其前药。该类化合物具有良好的p38α-MK2抑制作用，可用于治疗或预防与p38α-MK2相关的病症和疾病，以及制备用于治疗或预防此类病症和疾病的药物。

  公开号：

  WO2024046327A1

文献信息

• [EN] [1H- PYRAZOLO [3, 4-B] PYRIDINE-4-YL] -PHENYLE OR -PYRIDIN-2-YLE DERIVATIVES AS PROTEIN KINASE C-THETA<br/>[FR] DÉRIVÉS DE [1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL]-PHÉNYLE OU -PYRIDIN-2-YLE EN TANT QU'INHIBITEURS DE LA PROTÉINE KINASE C-THÊTA
  申请人：VERTEX PHARMA

  公开号：WO2009073300A1

  公开（公告）日：2009-06-11

  The present invention relates to compounds of formula (I) and (IA) useful as inhibitors of protein kinase (1a). The invention also provides pharmaceutically acceptable compositions comprising said compounds and methods of using the compositions in the treatment of various disease, conditions, or disorders. The invention also provides processes for preparing compounds of the inventions. (a) : in particular protein kinase C theta, wherein A and A' are independently -N- or -C(R+) -. Ring B is five- or six-membered saturated carbocyclic or heterocyclic R1, R2, R3, R4, R5, R6, R7, x and y are as described herein.

  本发明涉及式(I)和(IA)的化合物，可用作蛋白激酶(1a)的抑制剂。该发明还提供包括所述化合物的药学上可接受的组合物，以及使用这些组合物治疗各种疾病、症状或紊乱的方法。该发明还提供制备本发明化合物的方法。(a)：特别是蛋白激酶Cθ，其中A和A'独立地为-N-或-C(R+) -。环B是五元或六元饱和碳环或杂环，R1、R2、R3、R4、R5、R6、R7、x和y如本文所述。
• ISOPROPYL TRIAZOLO PYRIDINE COMPOUNDS
  申请人：ELI LILLY AND COMPANY

  公开号：US20160333005A1

  公开（公告）日：2016-11-17

  The present invention provides a compound of the Formula (I) below: Wherein R 1 is selected from the group consisting of H, CH 3 , CN, CH 2 CN, C(CH 3 ) 2 CN, and F; R 2 is selected from the group consisting of H, O(C 1 -C 3 alkyl)R 5 , CH 2 CN, and CN; R 3 is selected from the group consisting of H, OCH 3 , CN, C(CH 3 ) 2 CN, and CH2CN; R 4 is selected from the group consisting of H and CH 3 ; R 5 is selected from the group consisting of H, CN, C(CH 3 ) 2 CN, OCH 3 , S(O) 2 CH 3 , and C(CH 3 ) 2 OH; provided that at least one selected from the group consisting of R1, R2, R3 and R4 is H; or a pharmaceutically acceptable salt thereof, methods of treating diabetes using the compound and a process for preparing the compound.

  本发明提供了以下式（I）的化合物：其中R1选择自H、CH3、CN、CH2CN、C(CH3)2CN和F组成的群体中；R2选择自H、O(C1-C3烷基)R5、CH2CN和CN组成的群体中；R3选择自H、OCH3、CN、C(CH3)2CN和CH2CN组成的群体中；R4选择自H和CH3组成的群体中；R5选择自H、CN、C(CH3)2CN、OCH3、S(O)2CH3和C(CH3)2OH组成的群体中；至少选择自R1、R2、R3和R4中的一个为H；或其药学上可接受的盐，使用该化合物治疗糖尿病的方法以及制备该化合物的过程。
• [EN] ISOPROPYL TRIAZOLO PYRIDINE COMPOUNDS<br/>[FR] COMPOSÉS ISOPROPYL TRIAZOLO PYRIDINE
  申请人：LILLY CO ELI

  公开号：WO2015105779A1

  公开（公告）日：2015-07-16

  The present invention provides a compound of the Formula (I) below: Wherein R1 is selected from the group consisting of H, CH3, CN, CH2CN, C(CH3)2CN, and F; R2 is selected from the group consisting of H, O(C1-C3alkyl)R5, CH2CN, and CN; R3 is selected from the group consisting of H, OCH3, CN, C(CH3)2CN, and CH2CN; R4 is selected from the group consisting of H and CH3; R5 is selected from the group consisting of H, CN, C(CH3)2CN, OCH3, S(O)2CH3, and C(CH3)2OH; provided that at least one selected from the group consisting of R1, R2, R3 and R4 is H; or a pharmaceutically acceptable salt thereof, methods of treating diabetes using the compound and a process for preparing the compound.

  本发明提供了以下式（I）的化合物：其中R1从H、CH3、CN、CH2CN、C（CH3）2CN和F组成的群体中选择；R2从H、O（C1-C3烷基）R5、CH2CN和CN组成的群体中选择；R3从H、OCH3、CN、C（CH3）2CN和CH2CN组成的群体中选择；R4从H和CH3组成的群体中选择；R5从H、CN、C（CH3）2CN、OCH3、S（O）2CH3和C（CH3）2OH组成的群体中选择；前提是来自于R1、R2、R3和R4中至少有一个是H；或其药用盐，使用该化合物治疗糖尿病的方法以及制备该化合物的过程。
• PHTHALAZINONE COMPOUNDS AND USE THEREOF
  申请人：ST Pharm Co., Ltd.

  公开号：EP3978480A1

  公开（公告）日：2022-04-06

  The present invention relates to: a phthalazinone compound, or a racemate, steroisomer or pharmaceutically acceptable salt thereof; a pharmaceutical composition for the prevention or treatment of Sirt6-associated diseases, comprising as an active ingredient, a phthalazinone compound, or a racemate, steroisomer or pharmaceutically acceptable salt thereof; and a method for treating Sirt6-associated diseases comprising administering a phthalazinone compound, or a racemate, steroisomer or pharmaceutically acceptable salt thereof to a subject in need of this.

  本发明涉及：邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐；一种用于预防或治疗Sirt6相关疾病的药物组合物，包括邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐作为活性成分；以及一种治疗Sirt6相关疾病的方法，包括向需要的受试者施用邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐。
• KINASE INHIBITORS
  申请人：Jimenez Juan-Miguel

  公开号：US20090291937A1

  公开（公告）日：2009-11-26

  The present invention relates to compounds useful as inhibitors of protein kinase. The invention also provides pharmaceutically acceptable compositions comprising said compounds and methods of using the compositions in the treatment of various disease, conditions, or disorders. The invention also provides processes for preparing compounds of the inventions.

  本发明涉及用作蛋白激酶抑制剂的化合物。本发明还提供了包含上述化合物的药学上可接受的组合物以及使用该组合物治疗各种疾病、病况或障碍的方法。本发明还提供了制备本发明化合物的方法。