2-methyl-2-propanyl 5-methyl-1H-indazole-1-carboxylate | 1337882-23-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 2-methyl-2-propanyl 5-methyl-1H-indazole-1-carboxylate
• 英文别名: tert-butyl 5-methylindazole-1-carboxylate；tert-butyl 5-methyl-1H-indazole-1-carboxylate；1H-Indazole-1-carboxylic acid, 5-methyl-, 1,1-dimethylethyl ester
• CAS: 1337882-23-1
• 化学式: C₁₃H₁₆N₂O₂
• 分子量: 232.282
• InChiKey: HUNNUUFUNQOUKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methyl-2-propanyl 5-methyl-1H-indazole-1-carboxylate 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 作用下， 以 四氯化碳 为溶剂， 以63.98 %的产率得到5-(溴甲基)-1H-吲唑-1-羧酸,1,1-二甲基乙酯
  参考文献：
  名称：

  KIT INHIBITORS, COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF

  摘要：

  Provided herein are compounds and compositions useful in inhibiting a receptor tyrosine kinase, KIT.　The compounds and compositions provided herein are useful for the prevention or treatment of one or more KIT mediated diseases or conditions (e.g., cancers, autoimmune diseases, allergic diseases, inflammatory diseases, fibrosis, metabolic disorders, and neurodegenerative diseases).

  公开号：

  WO2024117179A1
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 5-甲基-1H-吲唑 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 乙二醇二甲醚 为溶剂， 以57 %的产率得到2-methyl-2-propanyl 5-methyl-1H-indazole-1-carboxylate
  参考文献：
  名称：

  [EN] COMPOUNDS AND METHODS FOR MODULATING SPLICING
  [FR] COMPOSÉS ET PROCÉDÉS DE MODULATION DE L'ÉPISSAGE

  摘要：

  The present disclosure features compounds and related compositions that, inter alia, modulate nucleic acid splicing, e.g., splicing of a pre-mRNA, as well as methods of use thereof.

  公开号：

  WO2023034812A1

文献信息

• Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: Amide⋅⋅⋅Heteroarene π-Stacking Interactions and Chalcogen Bonding in the S3 Pocket
  作者：Maude Giroud、Jakov Ivkovic、Mara Martignoni、Marianne Fleuti、Nils Trapp、Wolfgang Haap、Andreas Kuglstatter、Jörg Benz、Bernd Kuhn、Tanja Schirmeister、François Diederich

  DOI：10.1002/cmdc.201600563

  日期：2017.2.3

  We report an extensive “heteroarene scan” of triazine nitrile ligands of the cysteine protease human cathepsin L (hCatL) to investigate π‐stacking on the peptide amide bond Gly67–Gly68 at the entrance of the S3 pocket. This heteroarene⋅⋅⋅peptide bond stacking was supported by a co‐crystal structure of an imidazopyridine ligand with hCatL. Inhibitory constants (Ki) are strongly influenced by the diverse

  我们报道了半胱氨酸蛋白酶人组织蛋白酶L（hCatL）的三嗪腈配体的广泛的“杂芳烃扫描”，以研究S3口袋入口处的肽酰胺键Gly67–Gly68上的π堆积。杂芳基·····肽键的堆叠由咪唑并吡啶配体与hCatL的共晶体结构支持。抑制常数（ķ我）受到杂环的多样性和与S3口袋局部环境的特定相互作用的强烈影响。结合亲和力变化三个数量级。与烃类似物相比，所有杂芳族配体均具有增强的结合力。从杂芳烃和肽键的局部偶极矩的方向预测的能量贡献无法得到证实。分子间的C-S⋅⋅⋅O= C相互作用（硫族元素键）与Asn66的主链C = O增强了苯并噻吩基（K i = 4 n m）和苯并噻唑基（K i = 17 n m）配体的结合。 S3口袋。还测试了配体的相关酶罗德沙星。
• HETEROARYL COMPOUNDS AND USES THEREOF
  申请人：Celgene CAR LLC

  公开号：EP3549934A1

  公开（公告）日：2019-10-09

  The present invention provides inhibitors of protein kinases of formula I-a and I-b, pharmaceutically acceptable compositions thereof, and methods of using the same.

  本发明提供了式 I-a 和 I-b 蛋白激酶抑制剂、其药学上可接受的组合物以及使用方法。
• RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING THE SAME, AS WELL AS PREPARATION METHOD AND USE THEREOF
  申请人：Beijing Tide Pharmaceutical Co., Ltd.

  公开号：EP3421465B1

  公开（公告）日：2022-10-26
• INDAZOLYL THIADIAZOLAMINES AND RELATED COMPOUNDS FOR INHIBITION OF RHO-ASSOCIATED PROTEIN KINASE AND THE TREATMENT OF DISEASE
  申请人：Lycera Corporation

  公开号：US20180093978A1

  公开（公告）日：2018-04-05

  The invention provides indazolyl thiadiazolamines and related compounds, pharmaceutical compositions, methods of inhibiting Rho-associated protein kinase, and methods of treating inflammatory disorders, immune disorders, fibrotic disorders, and other medical disorders using such compounds. An exemplary indazolyl thiadiazolamine compound is an N-(5-[5-[(1H4ndazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]pyridin-3-yl)acetamide compound.
• US8710222B2
  申请人：——

  公开号：US8710222B2

  公开（公告）日：2014-04-29