N-acetyl-sulfanilic acid-[5]isoquinolylamide | 855933-45-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: N-acetyl-sulfanilic acid-[5]isoquinolylamide
• 英文别名: N-Acetyl-sulfanilsaeure-[5]isochinolylamid；N-[4-(isoquinolin-5-ylsulfamoyl)phenyl]acetamide
• CAS: 855933-45-8
• 化学式: C₁₇H₁₅N₃O₃S
• 分子量: 341.39
• InChiKey: IVUCXHGQMKPPQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  96.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-acetyl-sulfanilic acid-[5]isoquinolylamide 在 盐酸 作用下， 生成 sulfanilic acid-[5]isoquinolylamide
  参考文献：
  名称：

  Derivatives of Aminoisoquinolines¹

  摘要：

  DOI：

  10.1021/ja01256a012
• 作为产物：
  描述：

  5-硝基异喹啉 在 吡啶 、 乙醇 、 镍 、 丙酮 作用下， 80.0 ℃ 、12.75 MPa 条件下， 生成 N-acetyl-sulfanilic acid-[5]isoquinolylamide
  参考文献：
  名称：

  Derivatives of Aminoisoquinolines¹

  摘要：

  DOI：

  10.1021/ja01256a012

文献信息

• Inhibitors of tryptophan-2,3-dioxygenase or indoleamine-2,3-dioxygenase
  申请人：IOmet Pharma Ltd.

  公开号：US10287252B2

  公开（公告）日：2019-05-14

  Provided is a compound for use in medicine for inhibiting tryptophan-2,3-dioxygenase (TDO) and/or indoleamine-2,3-dioxygenase (IDO), which compound comprises formula (I) wherein X1, X2, and X7, may be the same or different and each is independently selected from C and N; X3, X4, X5, and X6 may be the same or different and each is independently selected from C, N, O and S wherein when X3 is N it has a double bond and wherein when X6 is N it has a double bond; the dotted line is a bond which may be present or absent; R1, R2, R3, R4, R5, R6, and R7 may be present or absent and may be the same or different and each is independently selected from H and a substituted or unsubstituted organic group, provided that at least one of R2, R3, R4 and R6 comprises a group Y; and provided that the number of R1, R2, R3, R4, R5, R6, and R7 groups present is such that the respective valencies of X1, X2, X3, X4, X5, X6, and X7 are maintained; and wherein Y is a group having a formula selected from (II), (III), (IV), (V) wherein L may be present or absent, and may be a substituted or unsubstituted organic linking group, and R31 and R32 may be the same or different and are selected from H and a substituted or unsubstituted organic group, X8 is selected from C and N, and each R313 may be the same or different and is selected from H and a substituted or unsubstituted organic group.

  本发明提供了一种用于抑制色氨酸-2,3-二氧合酶（TDO）和/或吲哚胺-2,3-二氧合酶（IDO）的药物化合物，该化合物包括式（I） 其中X1、X2和X7可以相同或不同，且各自独立地选自C和N；X3、X4、X5 和 X6 可以相同或不同，各自独立地选自 C、N、O 和 S，其中 X3 为 N 时具有双键，X6 为 N 时具有双键；R1、R2、R3、R4、R5、R6 和 R7 可以存在或不存在，可以相同或不同，且各自独立选自 H 和取代或未取代的有机基团，条件是 R2、R3、R4 和 R6 中至少有一个包含基团 Y；条件是存在的 R1、R2、R3、R4、R5、R6 和 R7 基团的数目使得 X1、X2、X3、X4、X5、X6 和 X7 各自的价维持不变；其中 Y 是具有选自(II)、(III)、(IV)、(V)式的基团 其中 L 可以存在或不存在，并且可以是取代或未取代的有机连接基团，R31 和 R32 可以相同或不同，并且选自 H 和取代或未取代的有机基团，X8 选自 C 和 N，每个 R313 可以相同或不同，并且选自 H 和取代或未取代的有机基团。
• INHIBITORS OF TRYPTOPHAN-2,3-DIOXYGENASE OR INDOLEAMINE-2,3-DIOXYGENASE
  申请人：IOmet Pharma Ltd.

  公开号：US20180037553A1

  公开（公告）日：2018-02-08

  Provided is a compound for use in medicine for inhibiting tryptophan-2,3-dioxygenase (TDO) and/or indoleamine-2,3-dioxygenase (IDO), which compound comprises formula (I) wherein X 1 , X 2 , and X 7 , may be the same or different and each is independently selected from C and N; X 3 , X 4 , X 5 , and X 6 may be the same or different and each is independently selected from C, N, O and S wherein when X 3 is N it has a double bond and wherein when X 6 is N it has a double bond; the dotted line is a bond which may be present or absent; R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 may be present or absent and may be the same or different and each is independently selected from H and a substituted or unsubstituted organic group, provided that at least one of R 2 , R 3 , R 4 and R 6 comprises a group Y; and provided that the number of R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 groups present is such that the respective valencies of X 1 , X 2 , X 3 , X 4 , X 5 , X 6 , and X 7 are maintained; and wherein Y is a group having a formula selected from (II), (III), (IV), (V) wherein L may be present or absent, and may be a substituted or unsubstituted organic linking group, and R 31 and R 32 may be the same or different and are selected from H and a substituted or unsubstituted organic group, X 8 is selected from C and N, and each R 313 may be the same or different and is selected from H and a substituted or unsubstituted organic group.