2-(4-((cyclopropylmethyl)sulfonyl)phenyl)acetic acid | 1156165-48-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(4-((cyclopropylmethyl)sulfonyl)phenyl)acetic acid
• 英文别名: 2-(4-cyclopropylmethanesulfonylphenyl)acetic acid；2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid
• CAS: 1156165-48-8
• 化学式: C₁₂H₁₄O₄S
• mdl: MFCD12434736
• 分子量: 254.307
• InChiKey: HJHIWZSHVWABCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(4-((cyclopropylmethyl)sulfonyl)phenyl)acetic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.25h， 生成 ethyl 3-(6-chloro-5-(2-isopropoxyphenyl)-1H-benzo[d]imidazol-2-yl)-3-(4-((cyclopropylmethyl)sulfonyl)phenyl)propanoate
  参考文献：
  名称：

  WO2019213470A5

  摘要：

  公开号：

  WO2019213470A5
• 作为产物：
  描述：

  methyl 2-(4-(chlorosulfonyl)phenyl)acetate 在 碳酸氢钠 、 sodium sulfite 作用下， 生成 2-(4-((cyclopropylmethyl)sulfonyl)phenyl)acetic acid
  参考文献：
  名称：

  EP4039674

  摘要：

  公开号：

文献信息

• RORγt抑制剂及其制备方法和用途
  申请人：广东东阳光药业有限公司

  公开号：CN113072542A

  公开（公告）日：2021-07-06

  本发明涉及药物技术领域，具体涉及RORγt抑制剂及其制备方法和用途。本发明还涉及包含所述化合物的药物组合物，制备该药物组合物的方法，以及所述化合物或药物组合物在治疗或预防哺乳动物，特别是人类的由RORγt介导的癌症、炎症或自身免疫疾病的用途。
• [EN] ROR GAMMA (RORY) MODULATORS<br/>[FR] MODULATEURS DU ROR GAMMA (RORY)
  申请人：LEAD PHARMA CEL MODELS IP B V

  公开号：WO2015082533A1

  公开（公告）日：2015-06-11

  The present invention relates to compounds according to Formula I: Wherein: A11 - A14 are N or CR11, CR12, CR13, CR14, respectively, with the proviso that no more than two of the four positions A can be simultaneously N; R1 is C(1-6)alkyl, C(3-6)cycloalkyl, C(3-6)cycloalkylC(1 -3)alkyl, (di)C(1-6)alkylamino, (di)C(3-6)cycloalkylamino or (di)(C(3-6)cycloalkylC(1 -3)alkyl)amino, with all carbon atoms of alkyl groups optionally substituted with one or more F and all carbon atoms of cycloalkyl groups optionally substituted with one or more F or methyl; R2 and R3 are independently H, F, methyl, ethyl, hydroxy, methoxy or R2 and R3 together is carbonyl, all alkyl groups, if present, optionally being substituted with one or more F; R4 is H or C(1-6)alkyl; R5 is H, hydroxyethyl, methoxyethyl, C(1-6)alkyl, C(6-10)aryl, C(6-10)arylC(1-3)alkyl, C(1 -9)heteroaryl, C(1-9)heteroarylC(1-3)alkyl, C(3-6)cycloalkyl, C(3-6)cycloalkylC(1 -3)alkyl, C(2-5)heterocycloalkyl or C(2-5)heterocycloalkylC(1-3)alkyl, all groups optionally substituted with one or more F, CI, C(1-2)alkyl, C(1-2)alkoxy or cyano; the sulfonyl group with R1 is represented by one of R7, R8 or R9; the remaining R6-RH are independently H, halogen, C(1-3)alkoxy, (di)C(1-3)alkylamino or C(1-6)alkyl, all of the alkyl groups optionally being substituted with one or more F; and Ri5 and Ri6 are independently H, C(1-6)alkyl, C(3-6)cycloalkyl, C(3-6)cycloalkylC(1-3)alkyl, C(6-10)aryl, C(6-10)arylC(1-3)alkyl, C(1-9)heteroaryl, C(1-9)heteroarylC(1-3)alkyl, C(2-5)heterocycloalkyl or C(2-5)heterocycloalkylC(1-3)alkyl, all groups optionally substituted with one or more F, CI, C(1-2)alkyl, C(1-2)alkoxy or cyano. The compounds can be used as inhibitors of RORy and are useful for the treatment of RORy mediated diseases.

  本发明涉及符合以下式I的化合物：其中：A11 - A14分别为N或CR11，CR12，CR13，CR14，但四个位置A中不超过两个可以同时为N；R1为C(1-6)烷基，C(3-6)环烷基，C(3-6)环烷基C(1-3)烷基，(双)C(1-6)烷基氨基，(双)C(3-6)环烷基氨基或(双)(C(3-6)环烷基C(1-3)烷基)氨基，烷基族的所有碳原子可选择性地被一个或多个F取代，环烷基族的所有碳原子可选择性地被一个或多个F或甲基取代；R2和R3独立地为H，F，甲基，乙基，羟基，甲氧基或R2和R3一起为羰基，所有烷基族（如果存在）可选择性地被一个或多个F取代；R4为H或C(1-6)烷基；R5为H，羟乙基，甲氧乙基，C(1-6)烷基，C(6-10)芳基，C(6-10)芳基C(1-3)烷基，C(1-9)杂环芳基，C(1-9)杂环芳基C(1-3)烷基，C(3-6)环烷基，C(3-6)环烷基C(1-3)烷基，C(2-5)杂环烷基或C(2-5)杂环烷基C(1-3)烷基，所有基团可选择性地被一个或多个F，CI，C(1-2)烷基，C(1-2)烷氧基或氰取代；与R1相连的磺酰基由R7，R8或R9之一表示；其余的R6-RH独立地为H，卤素，C(1-3)烷氧基，(双)C(1-3)烷基氨基或C(1-6)烷基，所有烷基族可选择性地被一个或多个F取代；Ri5和Ri6独立地为H，C(1-6)烷基，C(3-6)环烷基，C(3-6)环烷基C(1-3)烷基，C(6-10)芳基，C(6-10)芳基C(1-3)烷基，C(1-9)杂环芳基，C(1-9)杂环芳基C(1-3)烷基，C(2-5)杂环烷基或C(2-5)杂环烷基C(1-3)烷基，所有基团可选择性地被一个或多个F，CI，C(1-2)烷基，C(1-2)烷氧基或氰取代。这些化合物可用作RORγ的抑制剂，并且对于治疗RORγ介导的疾病是有用的。
• ROR GAMMA (RORY) MODULATORS
  申请人：Lead Pharma Cel Models IP B.V.

  公开号：EP3101006A1

  公开（公告）日：2016-12-07

  The present invention relates to compounds according to Formula I: or a pharmaceutically acceptable salt thereof wherein the variables have the meanings defined in the claims. The compounds can be used as inhibitors of RORγ and are useful for the treatment of RORγ mediated diseases.

  本发明涉及符合以下式I的化合物：或其药用可接受的盐，其中变量具有声明中定义的含义。这些化合物可以用作RORγ的抑制剂，并且对于治疗RORγ介导的疾病是有用的。
• ROR gamma (RORγ) modulators
  申请人：Lead Pharma Holding B. V.

  公开号：US10196350B2

  公开（公告）日：2019-02-05

  The present application relates to compounds according to (Formula IA) or (Formula IB): or a pharmaceutically acceptable salt thereof. The compounds can be used as inhibitors of RORγ and are useful for the treatment of RORγ mediated diseases.

  本申请涉及以下化合物（IA式或IB式）或其药学上可接受的盐：这些化合物可用作RORγ的抑制剂，并且对于治疗RORγ介导的疾病非常有用。
• SULFO-SUBSTITUTED BIARYL COMPOUND OR SALT THEREOF, PREPARATION METHOD THEREFOR, AND USE THEREOF
  申请人：Shanghai Litedd Co., Ltd.

  公开号：EP4039674A1

  公开（公告）日：2022-08-10

  The present disclosure relates to a sulfo-substituted biaryl derivative compound or a salt thereof, a preparation method and use thereof, in particular to the compound of formula (I) wherein R1, R2, R3, R4, R5, R5', R6, R7 and X as defined in the specification or its stereoisomers, tautomers, stable isotopic derivatives, pharmaceutically acceptable salts or solvates, a method for their preparation, a pharmaceutical composition comprising the same, and use of the compounds in the manufacture of a medicament for the treatment or prevention of a disease associated with RORyt.

  本公开涉及一种磺基取代的生物芳基衍生物化合物或其盐、其制备方法和用途，特别是涉及式(I)化合物，其中R1、R2、R3、R4、R5、R5'、R6、R7和X如说明书中所定义，或其立体异构体、同分异构体、稳定的同位素衍生物、药学上可接受的盐或溶解物、其制备方法、包含这些化合物的药物组合物，以及这些化合物在制造治疗或预防与 RORyt 相关疾病的药物中的用途。