5-(1-(azetidin-1-yl) ethyl)-N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-1-methyl-1H-pyrazole-3-sulfonimidamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 5-(1-(azetidin-1-yl) ethyl)-N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-1-methyl-1H-pyrazole-3-sulfonimidamide
• 英文别名: 1-[[5-[1-(Azetidin-1-yl)ethyl]-1-methylpyrazol-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea；1-[[5-[1-(azetidin-1-yl)ethyl]-1-methylpyrazol-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• 化学式: C₂₂H₃₀N₆O₂S
• 分子量: 442.585
• InChiKey: QQPYIJQYZMKQKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene 在 氯化亚砜 、 1-氯苯并三氮唑 、 sodium t-butanolate 作用下， 以 四氢呋喃 为溶剂， -70.0~35.0 ℃ 、103.42 kPa 条件下， 反应 12.25h， 生成 5-(1-(azetidin-1-yl) ethyl)-N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-1-methyl-1H-pyrazole-3-sulfonimidamide
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS

  摘要：

  本发明涉及以下式(I)的化合物：其中Q从O或S中选择；R1是饱和或不饱和的烃基团，其中烃基团可以是直链或支链的，或者包括环状基团，其中烃基团可以选择性地被取代，并且其中烃基团的碳骨架中可以选择性地包含一个或多个杂原子N、O或S；以及R2是在α位取代的环状基团，其中R2可以选择性地进一步取代。本发明还涉及这些化合物的盐、溶剂合物和前药，包括这些化合物的药物组合物，以及利用这些化合物治疗和预防医学疾病和疾病的用途，尤其是通过抑制NLRP3。

  公开号：

  WO2019068772A1

文献信息

• NOVEL COMPOUNDS
  申请人：INFLAZOME LIMITED

  公开号：US20200331886A1

  公开（公告）日：2020-10-22

  The present invention relates to compounds of formula (I): wherein Q is selected from O or S; R 1 is a saturated or unsaturated hydrocarbyl group, wherein the hydrocarbyl group may be straight-chained or branched, or be or include cyclic groups, wherein the hydrocarbyl group may optionally be substituted, and wherein the hydrocarbyl group may optionally include one or more heteroatoms N, O or S in its carbon skeleton; and R 2 is a cyclic group substituted at the α-position, wherein R 2 may optionally be further substituted. The present invention further relates to salts, solvates and prodrugs of such compounds, to pharmaceutical compositions comprising such compounds, and to the use of such compounds in the treatment and prevention of medical disorders and diseases, most especially by the inhibition of NLRP 3 .
• SULFONIMIDAMIDE COMPOUNDS AS INHIBITORS OF INTERLEUKIN-1 ACTIVITY
  申请人：Genentech, Inc.

  公开号：US20210253596A1

  公开（公告）日：2021-08-19

  The present disclosure relates to novel sulfonimidamide compounds and related compounds and their use in treating a disorder responsive to modulation of cytokines such as IL-1β and IL-18, modulation of NLRP3 or inhibition of the activation of NLRP3 or related components of the inflammatory process.
• [EN] COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY<br/>[FR] COMPOSÉS ET COMPOSITIONS DESTINÉS AU TRAITEMENT D'ÉTATS PATHOLOGIQUES ASSOCIÉS À UNE ACTIVITÉ DE NLRP
  申请人：NOVARTIS INFLAMMASOME RES INC

  公开号：WO2020102576A1

  公开（公告）日：2020-05-22

  In one aspect, compounds of Formula AA, or a pharmaceutically acceptable salt thereof, are featured: Formula AA or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：INFLAZOME LTD

  公开号：WO2019068772A1

  公开（公告）日：2019-04-11

  The present invention relates to compounds of formula (I): wherein Q is selected from O or S; R1 is a saturated or unsaturated hydrocarbyl group, wherein the hydrocarbyl group may be straight-chained or branched, or be or include cyclic groups, wherein the hydrocarbyl group may optionally be substituted, and wherein the hydrocarbyl group may optionally include one or more heteroatoms N, O or S in its carbon skeleton; and R2 is a cyclic group substituted at the a-position, wherein R2 may optionally be further substituted. The present invention further relates to salts, solvates and prodrugs of such compounds, to pharmaceutical compositions comprising such compounds, and to the use of such compounds in the treatment and prevention of medical disorders and diseases, most especially by the inhibition of NLRP3.

  本发明涉及以下式(I)的化合物：其中Q从O或S中选择；R1是饱和或不饱和的烃基团，其中烃基团可以是直链或支链的，或者包括环状基团，其中烃基团可以选择性地被取代，并且其中烃基团的碳骨架中可以选择性地包含一个或多个杂原子N、O或S；以及R2是在α位取代的环状基团，其中R2可以选择性地进一步取代。本发明还涉及这些化合物的盐、溶剂合物和前药，包括这些化合物的药物组合物，以及利用这些化合物治疗和预防医学疾病和疾病的用途，尤其是通过抑制NLRP3。