N-sec-Butyl-N'-isopropyl-harnstoff | 54088-57-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: N-sec-Butyl-N'-isopropyl-harnstoff
• 英文别名: N-sec-butyl-N'-isopropyl-urea；1-Butan-2-yl-3-propan-2-ylurea
• CAS: 54088-57-2
• 化学式: C₈H₁₈N₂O
• 分子量: 158.244
• InChiKey: NMRMCZTYXPNZNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  1

文献信息

• FUSED RING PYRIMIDINE AMINO COMPOUND AND PREPARATION METHOD, PHARMACEUTICAL COMPOSITION, AND USE THEREOF
  申请人：Shanghai Institute Of Materia Medica Chinese Academy of Sciences

  公开号：EP4001267A1

  公开（公告）日：2022-05-25

  The present disclosure relates to a fused ring pyrimidine amino compound and a preparation method, a pharmaceutical composition, and a use thereof. Specifically disclosed in the present disclosure are the compound shown in formula I, a pharmaceutically acceptable salt thereof, a tautomer thereof, a stereoisomer thereof, a metabolite thereof, a metabolic precursor thereof, or a prodrug thereof. The fused ring pyrimidine amino compound of the present application has good inhibitory activity against DDRs, particularly DDR2, and has a good therapeutic effect on tumors and fibrotic diseases, especially pulmonary inflammation and pulmonary fibrosis. Also disclosed in the present disclosure are a preparation method for the compound shown in formula I, and a use thereof.

  本公开涉及一种融合环嘧啶氨基化合物及其制备方法、制药组合物和用途。具体公开的是式I所示的化合物及其药学上可接受的盐、互变异构体、立体异构体、代谢物、代谢前体或前药。本申请的融合环嘧啶氨基化合物对DDR，尤其是DDR2具有良好的抑制活性，并对肿瘤和纤维化疾病，特别是肺部炎症和肺纤维化具有良好的治疗效果。本公开还公开了一种式I化合物的制备方法和用途。
• POLYCYCLIC COMPOUND ACTING AS IDO INHIBITOR AND/OR IDO-HDAC DUAL INHIBITOR
  申请人：Hangzhou Innogate Pharma Co., Ltd.

  公开号：EP3686196A1

  公开（公告）日：2020-07-29

  The present invention provides polycyclic compounds as IDO inhibitors and/or dual inhibitors of IDO-HDAC. Specifically, the present invention provides compounds represented by the following formula (I), wherein each group is defined as described in the specification. The compounds have IDO inhibitory activity or IDO-HDAC dual inhibitory activity and can be used for preventing or treating diseases associated with IDO and/or IDO-HDAC activity or expression levels. At the same time, the compounds of the present invention can be combined with an antitumor antibody such as PD-1 and PD-L1, and such a combination can greatly increase the antitumor response rate of the antibody and broaden the types of tumors to be treated.

  本发明提供了作为 IDO 抑制剂和/或 IDO-HDAC 双重抑制剂的多环化合物。具体而言，本发明提供了由下式（I）代表的化合物，其中各基团的定义如说明书所述。这些化合物具有 IDO 抑制活性或 IDO-HDAC 双重抑制活性，可用于预防或治疗与 IDO 和/或 IDO-HDAC 活性或表达水平相关的疾病。同时，本发明的化合物可以与抗肿瘤抗体如 PD-1 和 PD-L1 结合使用，这样的结合可以大大提高抗体的抗肿瘤反应率，扩大治疗肿瘤的种类。
• Methods and compositions related to nucleic acid binding assays
  申请人：Nubad, LLC

  公开号：US10203334B2

  公开（公告）日：2019-02-12

  Small molecule fluorescent probes for established drug targets such as nucleic acids including DNA and RNA has been developed and disclosed herein. These nucleic acid probes bind to multiple DNA and RNA structures, and to sites crucial for nucleic acid function, such as DNA and RNA major grooves. Displacement of the probes by other binders such as small molecule compounds and/or proteins illicits a fluorescence change in the probe that once detected and analyzed provide binding information of these other binders of interest. Similarly, changes in fluorescence upon binding of the probes to nucleic acid have been applied to screen nucleic acid of different sequence and conformation. The nucleic acid probes and method of uses disclosed herein are advantageously suitable for high-through put screening of libraries of small molecule compounds, proteins, and nucleic acids.

  本文开发并公开了针对核酸（包括 DNA 和 RNA）等既定药物靶点的小分子荧光探针。这些核酸探针与多种 DNA 和 RNA 结构以及对核酸功能至关重要的位点（如 DNA 和 RNA 主要沟槽）结合。探针被其他结合剂（如小分子化合物和/或蛋白质）置换后，探针的荧光会发生变化，这种变化一旦被检测和分析，就会提供这些其他相关结合剂的结合信息。同样，探针与核酸结合后的荧光变化也可用于筛选不同序列和构象的核酸。本文公开的核酸探针和使用方法非常适用于小分子化合物、蛋白质和核酸文库的高通量筛选。
• US9938243B2
  申请人：——

  公开号：US9938243B2

  公开（公告）日：2018-04-10
• [EN] LIVE CELL ENGAGEMENT ASSAY<br/>[FR] DOSAGE D'ENGAGEMENT DE CELLULES VIVANTES
  申请人：ICAHN SCHOOL MED MOUNT SINAI

  公开号：WO2021263188A9

  公开（公告）日：2022-06-09

  [EN] A detectable probe comprising a moiety, which is an ATP non-competitive inhibitor of mitogen-activated protein kinase (MEK), inter alia, human MEK (MEK1 or MEK2) having the properties: (i) allosterically binds an inhibitor pocket formed at an interaction interface between human MEK (MEK1 or MEK2) and human Kinase Suppressor of Ras (KSR1 or KSR2 or BRAF) adjacent to ATP in a physiological complex between MEK and KSR (or BRAF), forming an inhibitor-inhibitor pocket complex; (ii) is an ATP non-competitive kinase inhibitor; (iii) a structure such that when bound to the inhibitor-inhibitor pocket complex, the complex comprises the structural elements: (a) at least one moiety of the inhibitor engaging A825 of KSR1, or P878 of KSR2; or R662 of BRAF (b) at least one moiety engaging R234 of MEK, wherein where R234 is within 5 A from any atoms of KSR1 or KSR2 or BRAF is disclosed. The probe further comprises a detectable label conjugated directly or through a linker to the inhibitor moiety.
  [FR] L'invention concerne une sonde détectable comprenant une faction, qui est un inhibiteur non compétitif de l'ATP de la protéine kinase activée par le mitogène (MEK), entre autres, la MEK humaine (MEK1 ou MEK2) ayant les propriétés suivantes : (i) se lie de manière allostérique à une poche d'inhibiteur formée au niveau d'une interface d'interaction entre la MEK humaine (MEK1 ou MEK2) et un suppresseur de la kinase humaine de Ras (KSR1 ou KSR2 ou BRAF) adjacent à l'ATP dans un complexe physiologique entre MEK et KSR (ou BRAF), la formation d'un complexe de poches inhibiteur-inhibiteur; (ii) est un inhibiteur de la kinase non compétitif de l'ATP; (iii) une structure telle que lorsqu'elle est liée au complexe de poches inhibiteur-inhibiteur, le complexe comprend les éléments structuraux : (a) au moins une fraction de l'inhibiteur engageant A825 de KSR1, ou P878 de KSR2; ou R662 de BRAF; (b) au moins une fraction engageant R234 de MEK, R234 se trouvant dans une limite de 5 A de tout atome de KSR1 ou de KSR2 ou de BRAF. La sonde comprend en outre une étiquette détectable conjuguée directement ou par l'intermédiaire d'un lieur à la fraction inhibitrice.