4-氯-1-甲基-1H-吡唑-5-甲醛 | 902837-61-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氯-1-甲基-1H-吡唑-5-甲醛
• 英文名称: 4-chloro-1-methyl-1H-pyrazole-5-carbaldehyde
• 英文别名: 4-chloro-2-methylpyrazole-3-carbaldehyde
• CAS: 902837-61-0
• 化学式: C₅H₅ClN₂O
• mdl: MFCD00460467
• 分子量: 144.56
• InChiKey: JGARVIIOTXNVGP-UHFFFAOYSA-N

物化性质

• 沸点：
  251.6±20.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  4-氯-1-甲基-1H-吡唑-5-甲醛 在 甲醇 、 sodium tetrahydroborate 、 四溴化碳 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 5-(bromomethyl)-4-chloro-1-methyl-1H-pyrazole
  参考文献：
  名称：

  [EN] HETEROARYL SUBSTITUTED PYRAZOLES
  [FR] PYRAZOLES À SUBSTITUTION HÉTÉROARYLE

  摘要：

  式(I)的化合物，它们是Bub1激酶的抑制剂，其生产方法及作为药物的用途。

  公开号：

  WO2014202584A1

文献信息

• BRIDGED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20190127358A1

  公开（公告）日：2019-05-02

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds modulate the activity of farnesoid X receptor (FXR), for example, as agonists. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with FXR dysregulation, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了式（I）的化合物： 或其立体异构体、互变异构体或药学上可接受的盐或溶剂，其中所有变量如本文所定义。这些化合物调节法尼索尔X受体（FXR）的活性，例如作为激动剂。本发明还涉及包括这些化合物的药物组合物以及利用这些化合物和药物组合物治疗与FXR失调相关的疾病、紊乱或病况的方法，例如病理性纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。
• HETEROARYL SUBSTITUTED PYRAZOLES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160145238A1

  公开（公告）日：2016-05-26

  Compounds of formula (I), which are inhibitors of Bub1 kinase, processes for their production and their use as pharmaceuticals.

  公式（I）的化合物是Bub1激酶的抑制剂，其制备过程以及作为药物的用途。
• Bridged bicyclic compounds as farnesoid X receptor modulators
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US10730863B2

  公开（公告）日：2020-08-04

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds modulate the activity of farnesoid X receptor (FXR), for example, as agonists. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with FXR dysregulation, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了式 (I) 的化合物： 或其立体异构体、同系物或药学上可接受的盐或溶液，其中所有变量均如本文所定义。这些化合物可调节法尼类固醇 X 受体（FXR）的活性，例如作为激动剂。本发明还涉及包含这些化合物的药物组合物，以及通过使用这些化合物和药物组合物治疗与 FXR 失调相关的疾病、紊乱或病症的方法，如病理性纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。
• Structure activity relationships of human galactokinase inhibitors
  作者：Li Liu、Manshu Tang、Martin J. Walsh、Kyle R. Brimacombe、Rajan Pragani、Cordelle Tanega、Jason M. Rohde、Heather L. Baker、Elizabeth Fernandez、Burchelle Blackman、James M. Bougie、William H. Leister、Douglas S. Auld、Min Shen、Kent Lai、Matthew B. Boxer

  DOI：10.1016/j.bmcl.2014.11.061

  日期：2015.2

  Classic Galactosemia is a rare inborn error of metabolism that is caused by deficiency of galactose-1-phosphate uridyltransferase (GALT), an enzyme within the Leloir pathway that is responsible for the conversion of galactose-1-phosphate (gal-1-p) and UDP-glucose to glucose-1-phosphate and UDPgalactose. This deficiency results in elevated intracellular concentrations of its substrate, gal-1-p, and this increased concentration is believed to be the major pathogenic mechanism in Classic Galactosemia. Galactokinase (GALK) is an upstream enzyme of GALT in the Leloir pathway and is responsible for conversion of galactose and ATP to gal-1-p and ADP. Therefore, it was hypothesized that the identification of a small-molecule inhibitor of human GALK would act to prevent the accumulation of gal-1-p and offer a novel entry therapy for this disorder. Herein we describe a quantitative high-throughput screening campaign that identified a single chemotype that was optimized and validated as a GALK inhibitor. Published by Elsevier Ltd.
• US9745285B2
  申请人：——

  公开号：US9745285B2

  公开（公告）日：2017-08-29