1-Cyclopropyl-2-methylbut-3-yn-2-ol | 1556019-67-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-Cyclopropyl-2-methylbut-3-yn-2-ol
• 英文别名: 1-cyclopropyl-2-methylbut-3-yn-2-ol
• CAS: 1556019-67-0
• 化学式: C₈H₁₂O
• 分子量: 124.183
• InChiKey: CSQKXZCKNVCOEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-(6-bromo-2-methyl-1H-1,3-benzodiazol-1-yl)-1,3,5-triazin-2-amine 、 1-Cyclopropyl-2-methylbut-3-yn-2-ol 生成 [1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-1,3-benzodiazol-6-yl]-1-cyclopropyl-2-methylbut-3-yn-2-ol
  参考文献：
  名称：

  Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors

  摘要：

  Structure-based methods were used to design a potent and highly selective group II p21-activated kinase (PAK) inhibitor with a novel binding mode, compound 17. Hydrophobic interactions within a lipophilic pocket past the methionine gatekeeper of group II PAKs approached by these type I 1/2 binders were found to be important for improving potency. A structure-based hypothesis and strategy for achieving selectivity over group I PAKs, and the broad kinome, based on unique flexibility of this lipophilic pocket, is presented. A concentration-dependent decrease in tumor cell migration and invasion in two triple-negative breast cancer cell lines was observed with compound 17.

  DOI：

  10.1021/jm401768t

文献信息

• [EN] 3-(2-AMINOPYRIMIDIN-4-YL)-5-(3-HYDROXYPROPYNYL)-1H-PYRROLO[2,3-C]PYRIDINE DERIVATIVES AS NIK INHIBITORS FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE 3-(2-AMINOPYRIMIDIN-4-YL)-5-(3-HYDROXYPROPYNYL)-1H-PYRROLO[2,3-C]PYRIDINE EN TANT QU'INHIBITEURS DE NIK DANS LE TRAITEMENT DU CANCER
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2014174021A1

  公开（公告）日：2014-10-30

  The present invention relates to compounds of formula (I) which are inhibitors of NF-KB-inducing kinase (NIK - also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, to processes to prepare such compounds and compositions, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.

  本发明涉及式(I)化合物，该化合物是NF-KB诱导激酶（NIK，也称为MAP3K14）的抑制剂，用于治疗癌症、炎症性疾病、代谢性疾病和自身免疫性疾病。本发明还涉及包含这种化合物的药物组合物，制备这种化合物和组合物的方法，以及使用这种化合物或药物组合物预防或治疗癌症、炎症性疾病、包括肥胖和糖尿病的代谢性疾病和自身免疫性疾病。
• 6,5-HETEROCYCLIC PROPARGYLIC ALCOHOL COMPOUNDS AND USES THEREFOR
  申请人：Staben Steven

  公开号：US20120214762A1

  公开（公告）日：2012-08-23

  The invention relates to novel compounds of Formula I: wherein A, Y, R 1 , R 2 and the subscript b each has the meaning as described herein and compounds of Formula I, and stereoisomers, geometric isomers, tautomers, solvates, metabolites, isotopes, pharmaceutically acceptable salts, or prodrugs thereof. Compounds of Formula I and pharmaceutical compositions thereof are useful in the treatment of disease and disorders in which undesired or over-activation of NF-kB signaling is observed.

  这项发明涉及公式I的新化合物： 其中A、Y、R1、R2和下标b各自具有如本文所述的含义，以及公式I的化合物、立体异构体、几何异构体、互变异构体、溶剂合物、代谢物、同位素、药学上可接受的盐或其前药。公式I的化合物及其药物组成物在治疗观察到NF-kB信号通路的不良或过度激活的疾病和紊乱中是有用的。
• [EN] SERINE/THREONINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE SÉRINE/THRÉONINE KINASES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014170421A1

  公开（公告）日：2014-10-23

  Compounds having the formula (I) wherein R1, R2, R3 and X are as defined herein are inhibitors of Group II PAK kinases. Also disclosed are compositions and methods for limiting cell motility and metatasis.

  具有化学式（I）的化合物，其中R1、R2、R3和X的定义如本文所述，是Ⅱ类PAK激酶的抑制剂。还公开了限制细胞运动和转移的组合物和方法。
• 6,5-Heterocyclic Propargylic Alcohol Compounds and Uses Therefor
  申请人：Genentech, Inc.

  公开号：US20150038460A1

  公开（公告）日：2015-02-05

  The invention relates to novel compounds of Formula I: wherein A, Y, R 1 , R 2 and the subscript b each has the meaning as described herein and compounds of Formula I, and stereoisomers, geometric isomers, tautomers, solvates, metabolites, isotopes, pharmaceutically acceptable salts, or prodrugs thereof. Compounds of Formula I and pharmaceutical compositions thereof are useful in the treatment of disease and disorders in which undesired or over-activation of NF-kB signaling is observed.

  该发明涉及公式I的新化合物：其中A，Y，R1，R2和下标b各自具有如下所述的含义，以及公式I的化合物，立体异构体，几何异构体，互变异构体，溶剂化物，代谢物，同位素，药学上可接受的盐或其前药。公式I的化合物及其制药组合物在治疗疾病和障碍方面有用，其中观察到NF-kB信号不良或过度激活。
• 3-(2-AMINOPYRIMIDIN-4-YL)-5-(3-HYDROXYPROPYNYL)-1H-PYRROLO[2,3-C]PYRIDINE DERIVATIVES AS NIK INHIBITORS FOR THE TREATMENT OF CANCER
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20160075699A1

  公开（公告）日：2016-03-17

  The present invention relates to compounds of formula (I) which are inhibitors of NF- K B-inducing kinase (NIK—also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, to processes to prepare such compounds and compositions, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.