4-Methyl-1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazolidin-3-one

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-Methyl-1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazolidin-3-one
• 英文别名: 4-methyl-1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazolidin-3-one
• 化学式: C₆H₁₂N₂O₃S
• 分子量: 192.24
• InChiKey: VTMQBHKCJBXDOZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  74.9
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS
  申请人：BIOGEN IDEC MA INC.

  公开号：US20150183741A1

  公开（公告）日：2015-07-02

  Compounds of formula (I) can modulate the activity of one or more SIP receptors and/or the activity of autotaxin (ATX).

  公式(I)的化合物可以调节一个或多个SIP受体的活性和/或自动趋化素(ATX)的活性。
• ATX MODULATING AGENTS
  申请人：BIOGEN IDEC MA INC.

  公开号：US20150210647A1

  公开（公告）日：2015-07-30

  Disclosed are bicyclic aryl compounds of formula (I), that can modulate the activity of the autotaxin (ATX) enzyme. This invention further relates to compounds that are ATX inhibitors, and methods of making and using such compounds in the treatment of demyelination due to injury or disease, as well as for treating proliferative disorders such as cancer.

  本发明公开了式（I）的双环芳基化合物，可以调节自体移行素（ATX）酶的活性。本发明还涉及ATX抑制剂化合物以及制备和使用这种化合物治疗因损伤或疾病引起的脱髓鞘和治疗增生性疾病如癌症的方法。
• S1P AND/OR ATX MODULATING AGENTS
  申请人：BIOGEN IDEC MA INC.

  公开号：US20150274663A1

  公开（公告）日：2015-10-01

  Compounds of formula (I) wherein: X is —O—, —S(O) r —, —CH 2 —, or —NR—, wherein r is 0, 1, or 2; X 1 , X 2 , and X 5 are each independently CR 7 or N; one of X 3 or X 4 is C and is attached by a single bond to -L-, and the other is CR 7 or N, provided that no more than three of X 1 , X 2 , X 3 , X or X 5 are N; Ring A is monocyclic C 5-6 scycloalkyl or a 5- to 6-membered monocyclic heterocyclyl comprising from 1 to 5 heteroatoms independently selected from N, S, or O; wherein Ring A is further optionally substituted with from 1 to 3 R 4 ; provided that Ring A is not morpholinyl, thiomorpholinyl or tetrahydro-2H-pyranyl; L is a bond, —O—, —NR—, —S(O) n —, —CH 2 —, or —C(O)—, wherein n is 0, 1, or 2; 1 2 L 1 is an C 1-8 alkylene, C 3-s cycloalkylene, —CH 2 -L 2 -, or a 3- to 8-membered heterocyclylene comprising 1 to 5; R 1 is C 6-20 alkyl or a monocyclic C 3-8 cycloalkyl; wherein said C 3-8 cycloalkyl is substituted with at least one R 6 and may be optionally substituted with from 1 to 5 additional R 6 substituents, wherein R 6 for each occurrence is independently selected; and R 2 is —C(O)OR 3 , —C(O)N(R 3 )—S(O) 2 R 3 , —S(O) 2 OR 3 , —C(O)NHC(O)R 3 , —Si(O)OH, —B(OH) 2 , —N(R 3 )S(O) 2 R 3 , —S(O) 2 N(R 3 ) 2 , —O—P(O)(OR 3 ) 2 , or —P(O)(OR 3 ) 2 , —CN, —S(O) 2 NHC(O)R 3 , —C(O)NHS(O) 2 R3, —C(O)NHOH, —C(O)NHCN, —CH(CF 3 )OH, —C(CF 3 ) 2 OH, or a selected heteroaryl or heterocyclyl; and pharmaceutically acceptable salts thereof, can modulate the activity of one or more SIP receptors and/or the activity of autotaxin (ATX).

  化合物的公式（I），其中：X为—O—，—S（O）r—，—CH2—或—NR—，其中r为0、1或2；X1、X2和X5各自独立地为CR7或N；X3或X4中的一个为C，并通过单键连接到-L-，另一个为CR7或N，前提是X1、X2、X3、X或X5中不超过三个为N；环A为单环C5-6环烷基或由1至5个杂原子独立选择的N、S或O构成的5-至6元单环杂环基；其中环A还可以用1至3个R4取代；前提是环A不是吗啡啶基、硫代吗啡啶基或四氢-2H-吡喃基；L为键，—O—，—NR—，—S（O）n—，— —或—C（O）—，其中n为0、1或2；L1为C1-8烷基、C3-环烷基、— -L2-或1至5个杂环基，其中每个杂环基包含1至5个原子；R1为C6-20烷基或单环C3-8环烷基；其中所述的C3-8环烷基被至少一个R6取代，并且可以选择地用1至5个额外的R6取代，其中每个出现的R6是独立选择的；R2为—C（O）OR3、—C（O）N（R3）—S（O）2R3、—S（O）2OR3、—C（O）NHC（O）R3、—Si（O）OH、—B（OH）2、—N（R3）S（O）2R3、—S（O）2N（R3）2、—O—P（O）（OR3）2或—P（O）（OR3）2、—CN、—S（O）2NHC（O）R3、—C（O）NHS（O）2R3、—C（O）NHOH、—C（O）NHCN、—CH（CF3）OH、—C（ ）2OH或所选的杂芳基或杂环基；以及其药学上可接受的盐，可以调节一个或多个SIP受体和/或自体移动素（ATX）的活性。
• S1P MODULATING AGENTS
  申请人：BIOGEN MA INC.

  公开号：US20150361029A1

  公开（公告）日：2015-12-17

  Compounds of formula (I) can modulate the activity of one or more S 1P receptors. Sphingosine 1-phosphate (S IP) is a lysophospholipid mediator that evokes a variety of cellular responses by stimulation of five members of the endothelial cell differentiation gene (EDG) receptor family, namely S1P1, S1P2, S1P3, S1P4, and S1P5 (formerly EDG1, EDG5, EDG3, EDG6 and EDG8). The EDG receptors are G-protein coupled receptors (GPCRs) and on stimulation propagate second messenger signals via activation of heterotrimeric G-protein alpha (Ga.) subunits and beta-gamma (G( )y) dimers.

  化合物的公式（I）可以调节一个或多个S1P受体的活性。鞘氨醇1-磷酸（S1P）是一种溶血磷脂介质，通过刺激内皮细胞分化基因（EDG）受体家族的五个成员，即S1P1、S1P2、S1P3、S1P4和S1P5（曾用名EDG1、EDG5、EDG3、EDG6和EDG8），引发多种细胞反应。EDG受体是G蛋白偶联受体（GPCR），在刺激下通过激活异三聚体G蛋白α（Ga.）亚基和β-γ（G（）y）二聚体传递第二信使信号。
• ATX modulating agents
  申请人：BIOGEN MA INC.

  公开号：US10017506B2

  公开（公告）日：2018-07-10

  Disclosed are bicyclic aryl compounds of formula (I), that can modulate the activity of the autotaxin (ATX) enzyme. This invention further relates to compounds that are ATX inhibitors, and methods of making and using such compounds in the treatment of demyelination due to injury or disease, as well as for treating proliferative disorders such as cancer.

  本发明公开了式(I)的双环芳基化合物，它们可以调节自体免疫球蛋白(ATX)酶的活性。本发明进一步涉及作为 ATX 抑制剂的化合物，以及制造和使用此类化合物治疗因损伤或疾病引起的脱髓鞘以及治疗癌症等增殖性疾病的方法。