(3R)-3-{[(1R)-1-{3-[(6-aminopyridin-3-yl)carbonyl]-4-chloro-2-fluorophenyl}-2-cyclopropylethyl]amino}butanamide hydrochloride | 1433397-52-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (3R)-3-{[(1R)-1-{3-[(6-aminopyridin-3-yl)carbonyl]-4-chloro-2-fluorophenyl}-2-cyclopropylethyl]amino}butanamide hydrochloride
• 英文别名: (3R)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-2-cyclopropylethyl]amino]butanamide;hydrochloride
• CAS: 1433397-52-4
• 化学式: C₂₁H₂₄ClFN₄O₂*ClH
• 分子量: 455.36
• InChiKey: YRKJBGNADRVVET-INXKOZGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  30
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  111
• 氢给体数：
  4
• 氢受体数：
  6

文献信息

• PHARMACEUTICAL COMPOUNDS
  申请人：ASTEX THERAPEUTICS LIMITED

  公开号：US20150051199A1

  公开（公告）日：2015-02-19

  The invention provides compounds that are useful in the treatment of hepatitis C virus (HCV) infections. The compounds have the formula (1): or a salt, N-oxide, tautomer or stereoisomer thereof, wherein A is CH or N; E is CH or N; R 1 is selected from: an optionally substituted acyclic C 1-8 hydrocarbon group wherein one carbon atom of the acyclic C 1-8 hydrocarbon group may optionally be replaced by O, S, NR c , S(O) or SO 2 , or two adjacent carbon atoms of the acyclic C 1-8 hydrocarbon group may optionally be replaced by CONR c , NR c CO, NR c SO 2 or SO 2 NR c provided that in each case at least one carbon atom of the acyclic C 1-8 hydrocarbon group remains; and an optionally substituted monocyclic carbocyclic or heterocyclic group of 3 to 7 ring members, of which 0, 1, 2, 3 or 4 are heteroatom ring members selected from O, N and S; R 2 is hydrogen or X—R 8 ; X is a C 1-8 alkanediyl group wherein one carbon atom of the C 1-8 alkanediyl group may optionally be bonded to a —CH 2 —CH 2 — moiety to form a cyclopropane-1,1-diyl group or two adjacent carbon atoms of the C 1-8 alkanediyl group may optionally be bonded to a —(CH 2 ) n moiety, where n is 1 to 5, to form a C 3-7 -cycloalkane-1,2-diyl group; R 3 is an optionally substituted 3- to 10-membered monocyclic or bicyclic carbocyclic or heterocyclic ring containing 0-3 heteroatom ring members selected from N, O and S; R 4 is hydrogen or R 4a wherein R 4a is halogen; cyano; C 1-4 alkyl; fluoro- 1-4 alkyl; C 1-4 alkoxy; fluoro-C 1-4 alkoxy; hydroxy-C 1-4 alkyl; or C 1-2 alkoxy-C 1-4 alkyl; R 5 is hydrogen or R 5a wherein R 5a is selected from C 1-2 alkyl optionally substituted with fluorine; C 1-3 alkoxy optionally substituted with fluorine; halogen; cyclopropyl; and cyano; R 8 is hydroxy or C(═O)NR 10 R 11 ; provided that when R 8 is hydroxy, there are at least two carbon atoms in line between the hydroxy group and the nitrogen atom to which X is attached; R 10 is hydrogen or C 1-4 alkyl; and R 11 is hydrogen; amino-C 2-4 alkyl or hydroxy-C 2-4 alkyl; but excluding the compounds 1-(3-benzoylphenyl)-ethylamine and 1-(3-furan-2-oylcarbonylphenyl)-ethylamine.

  该发明提供了一些化合物，可用于治疗丙型肝炎病毒（HCV）感染。这些化合物的化学式为（1）：或其盐，N-氧化物，互变异构体或立体异构体，其中A为CH或N；E为CH或N；R1选自：可选取取代的非环C1-8碳氢化合物基团，其中非环C1-8碳氢化合物基团中的一个碳原子可选地被O、S、NRc、S（O）或SO2替换，或者非环C1-8碳氢化合物基团中的两个相邻碳原子可选地被CONRc、NRcCO、NRcSO2或SO2NRc替换，但在每种情况下至少有一个非环C1-8碳氢化合物基团中的碳原子保留；以及可选取取代的3-7个环成员的单环碳环或杂环基团，其中0、1、2、3或4个是选自O、N和S的杂环成员；R2为氢或X-R8；X为C1-8烷二基基团，其中C1-8烷二基基团中的一个碳原子可选地与-CH2- -基团连接以形成环丙烷-1,1-二基基团，或者C1-8烷二基基团中的两个相邻碳原子可选地与-( )n基团连接，其中n为1至5，以形成C3-7环烷-1,2-二基基团；R3为可选取取代的3-10个成员的单环或双环碳环或杂环环，其中包含0-3个选自N，O和S的杂环成员；R4为氢或R4a，其中R4a为卤素；氰基；C1-4烷基；氟代-1-4烷基；C1-4烷氧基；氟代-C1-4烷氧基；羟基-C1-4烷基；或C1-2烷氧基-C1-4烷基；R5为氢或R5a，其中R5a为选自C1-2烷基（可选取氟）；C1-3烷氧基（可选取氟）；卤素；环丙基；和氰基；R8为羟基或C（═O）NR10R11；但是当R8为羟基时，在羟基团和X连接的氮原子之间至少有两个碳原子连线；R10为氢或C1-4烷基；R11为氢；氨基-C2-4烷基或羟基-C2-4烷基；但不包括化合物1-（3-苯甲酰基苯基）-乙胺和1-（3-呋喃-2-酰基苯基）-乙胺。
• US9145354B2
  申请人：——

  公开号：US9145354B2

  公开（公告）日：2015-09-29