(1,1-Dioxo-tetrahydrothiophen-3-yl)-(3-methoxy-propyl)-amine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫杂环戊烷
• 英文名称: (1,1-Dioxo-tetrahydrothiophen-3-yl)-(3-methoxy-propyl)-amine
• 英文别名: N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
• 化学式: C₈H₁₇NO₃S
• mdl: MFCD05668173
• 分子量: 207.29
• InChiKey: GLSXMAHJMNEFHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  63.8
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• Substituted quinolines as antitumor agents
  申请人：Boyle Thomas Francis

  公开号：US20070021407A1

  公开（公告）日：2007-01-25

  The invention provides a compound of Formula (Ia), or a pharmaceutically acceptable salt, pro-drug or solvate thereof. wherein: n is 0 or 1; Y is selected from —NH—, —O—, —S—, or —NR 7 — where R 7 is alkyl of 1-6 carbon atoms; R 5 is cyano, fluoro, chloro or bromo; R 6 is cycloalkyl of 3 to 7 carbon atoms, which may be optionally substituted with one or more alkyl of 1 to 6 carbon atom groups; or is a pyridinyl, pyrimidinyl, or phenyl ring; wherein the pyridinyl, pyrimidinyl, or phenyl ring may be optionally mono- di-, or tri-substituted; or R 6 is a group —R 8 —X—R 9 where R 8 is a divalent cycloalkyl of 3 to 7 carbon atoms, which may be optionally further substituted with one or more alkyl of 1 to 6 carbon atom groups; or is a divalent pyridinyl, pyimidinyl, or phenyl ring; wherein the pyridinyl, pyrimidinyl, or phenyl ring may be optionally further substituted with one or more groups; and where X is selected from —NH—, —O—, —S—, CH 2 or —NR 7′ — where R 7′ is alkyl of 1-6 carbon atoms, and R 9 is a group (CH 2 ) m R 10 where m is 0, or an integer of from 1-3 and R 10 is an optionally substituted aryl or optionally substituted cycloalkyl ring of up to 10 carbon atoms, or R 10 is a optionally substituted heterocyclic ring or an N-oxide of any nitrogen containing ring; R 1 , R 2 , R 4 are independently selected from hydrogen, hydroxy, halogeno, cyano, nitro, trifluoromethyl, C 1-3 alkyl, —NR 11 R 12 — (wherein R 11 and R 12 , which may be the same or different each represents hydrogen, or C 1-3 alkyl), or a group R 13 —X 1 —(CH 2 ) x wherein x is 0 or an integer of from 1 to 3, X 1 represents a direct bond, —O—, —CH 2 —, —OC(O)—, —C(O)—, —S—, —SO—, —SO 2 —, —NR 14 C(O)—, —NR 14 C(O)O—, —C(O)NR 15 —, —C(O)ONR 15 —, —SO 2 NR 16 —, —NR 17 SO 2 — —NR 18 — or —NR 18 NR 18 — (wherein R 14 , R 15 , R 16 , R 17 and R 18 each independently represents hydrogen, C 1-3 alkyl or C 1-3 alkoxyC 2-3 alkyl)), and R 13 is hydrogen, optionally substituted hydrocarbyl, or optionally substituted heterocyclyl; and R 3 is selected from (i) a group of formula —X 1 —R x —(OH) p where X 1 is as defined above, R x is an alkylene, alkenylene or alkynylene chain, optionally interposed with a heteroatom or a heteocyclic ring and p is 1 or 2; (ii) a group of formula R 13a —(CH 2 ) y —X 1 —(CH 2 ) x where R 13 a is as defined for R 13 above, and X 1 and x are as defined above, y is 0 or an integer between 1 and 5, wherein (CH 2 ) y is optionally interposed by an X 1 group; (iii) a group of formula —X 1 —R y —NR z —R y′ —S—R y″ where X 1 is as defined above, R y , R y′ and R y″ are independently selected from alkyl, alkenyl or alkynyl chains, and R z is hydrogen or alkyl, or R z and R y″ are joined together to form an optionally substituted nitrogen and sulphur containing ring; (iv) a group of formula —X 1 —R x′ —(C 3-6 cycloalkyl) where X 1 is as defined above and R x′ is an alkylene, alkenylene or alkynylene chain, optionally interposed with a heteroatom a group of the formula —X 1 —C 1-5 alkyl where X 1 is as defined above and C 1-5 alkyl is substituted by one more substituents independently selected from chloro and cyano; (v) a group of the formula —X 1 —C 1-3 alkyl-CO—NR 18 NR 18 —R 20 where R 18 is as defined above and R 20 is selected from hydrogen or C 1-5 alkoxycarbonyl; or (vi) a heterocyclic ring. The invention also provides a process for the preparation of a compound of Formula (Ia), pharmaceutical compositions of a compound of Formula (Ia) and methods for the treatment or prevention of cancer comprising administering an effective amount of a compound of Formula (1a).

  本发明提供了公式（Ia）的化合物，或其药学上可接受的盐，前药或溶剂化物。其中：n为0或1；Y选自—NH—，—O—，—S—或—NR7—，其中R7为1-6个碳原子的烷基；R5为氰基，氟基，氯基或溴基；R6为3-7个碳原子的环烷基，可以选择地用1-6个碳原子的烷基取代；或为吡啶基，嘧啶基或苯基环；其中吡啶基，嘧啶基或苯基环可以选择性地单取代，二取代或三取代；或R6为—R8—X—R9的基团，其中R8为3-7个碳原子的二价环烷基，可以选择地进一步用1-6个碳原子的烷基取代；或为二价的吡啶基，嘧啶基或苯基环；其中吡啶基，嘧啶基或苯基环可以选择性地进一步用一个或多个基团取代；X选自—NH—，—O—，—S—，CH2或—NR7′—，其中R7′为1-6个碳原子的烷基，R9为(CH2)mR10的基团，其中m为0或1-3的整数，R10为最多有10个碳原子的可选择性取代芳基或可选择性取代的环烷基环，或R10为可选择性取代的杂环环或任何含氮环的N-氧化物；R1，R2，R4独立选择自氢，羟基，卤基，氰基，硝基，三氟甲基，C1-3烷基，—NR11R12—（其中R11和R12，可以相同或不同，每个表示氢或C1-3烷基），或R13—X1—（CH2）x的基团，其中x为0或1-3的整数，X1表示直接键，—O—，—CH2—，—OC（O）—，—C（O）—，—S—，—SO—，—SO2—，—NR14C（O）—，—NR14C（O）O—，—C（O）NR15—，—C（O）ONR15—，—SO2NR16—，—NR17SO2—，—NR18—或—NR18NR18—（其中R14，R15，R16，R17和R18各自独立表示氢，C1-3烷基或C1-3烷氧基C2-3烷基），R13为氢，可选择性取代的碳氢基或可选择性取代的杂环基；R3选自（i）公式—X1—Rx—（OH）p的基团，其中X1，Rx和p如上所定义；（ii）公式R13a—（CH2）y—X1—（CH2）x的基团，其中R13a如上所定义，X1和x如上所定义，y为0或1-5之间的整数，其中（CH2）y可以选择性地由X1基团插入；（iii）公式—X1—Ry—NRz—Ry′—S—Ry″的基团，其中X1，Ry，Ry′和Ry″各自独立选择自烷基，烯基或炔基链，Rz为氢或烷基，或Rz和Ry″结合形成可选择性取代的氮和硫含有环；（iv）公式—X1—Rx′—（C3-6环烷基）的基团，其中X1和Rx′如上所定义，可以选择性地插入一个杂原子；公式—X1—C1-5烷基的基团，其中X1如上所定义，C1-5烷基被一个或多个独立选择自氯和氰基的取代基取代；（v）公式—X1—C1-3烷基-CO—NR18NR18—R20的基团，其中R18和R20如上所定义；或（vi）杂环环。本发明还提供了公式（Ia）的化合物的制备方法，公式（Ia）的药物组合物以及使用公式（1a）的化合物的治疗或预防癌症的方法。
• US7402583B2
  申请人：——

  公开号：US7402583B2

  公开（公告）日：2008-07-22