3-(2-nitro-phenylsulfanyl)-1-pyrimidin-4-ylmethyl-1H-indole-6-carbonitrile | 691400-71-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-(2-nitro-phenylsulfanyl)-1-pyrimidin-4-ylmethyl-1H-indole-6-carbonitrile
• 英文别名: 3-(2-Nitrophenyl)sulfanyl-1-(pyrimidin-4-ylmethyl)indole-6-carbonitrile
• CAS: 691400-71-2
• 化学式: C₂₀H₁₃N₅O₂S
• 分子量: 387.422
• InChiKey: XOMIRZLBADSOLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  126
• 氢给体数：
  0
• 氢受体数：
  6

文献信息

• [EN] INDOLES USEFUL IN THE TREATMENT OF ANDROGEN-RECEPTOR RELATED DISEASES<br/>[FR] INDOLES UTILES DANS LE TRAITEMENT DE MALADIES LIEES AU RECEPTEUR D'ANDROGENE
  申请人：AKZO NOBEL NV

  公开号：WO2004041782A1

  公开（公告）日：2004-05-21

  This invention provides non-steroidal compounds with affinity for the androgen receptor and utility for androgen-receptor related treatments, having a structure according to the formula (1) wherein X is S,SO or S02; R1 is a 5- or 6-membered monocyclic, hetero- or homocyclic, saturated or unsaturated ring structure optionally substituted with one or more substituents selected from the group consisting of halogen, CN, (1C-4C)fluoroalkyl, nitro, (1C-4C)alkyl, (1C-4C)alkoxy or (1C-4C)fluoroalkoxy; R2 is 2-nitrophenyl, 2-cyanophenyl, 2-hydroxymethyl-phenyl, pyridin-2-yl, pyridin-2-yl-N-oxide, 2-benzamide, 2-benzoic acid methyl ester or 2-methoxyphenyl; R3 is H, halogen or (1C-4C)alkyl; R4 is H, OH, (1C-4C)alkoxy, or halogen; R4 is H, OH, (1C-4C)alkoxy, NH2, CN, halogen, (1C-4C)fluoroalkyl, N02, hydroxy(1C-4C)alkyl, C02H, C02(1C-6C)alkyl, or R5 is NHR6, wherein R6 is (1C-6C)acyl optionally substituted with one or more halogens, S(O)2(1C-4C)alkyl, or S(O)2aryl optionally substituted with (1C-4C)alkyl or one or more halogens, or R5 is C(O)N(R8,R9), wherein R8 and R9 each independently are H, (3C-6C)cycloalkyl, or CH2R10, wherein R10 is H, (1C-5C)alkyl, (1C-5C)alkenyl, hydroxy(1C-3C)alkyl, (1C-4C)alkylester of carboxy(1C-4C)alkyl, (1C-3C)alkoxy(1C-3C)alkyl, (mono- or di(1C-4C)alkyl)aminomethyl, (mono- or di(1C-4C)alkyl)aminocarbonyl, or a 3-, 4-, 5- or 6-membered monocyclic, homo- or heterocyclic, aromatic or non-aromatic ring, or R8 and R9 form together with the N a heterocyclic 5- or 6-membered saturated or unsaturated ring optionally substituted with (1C-4C)alkyl; or a salt or hydrate form thereof.

  这项发明提供了与雄激素受体亲和力及用于雄激素受体相关治疗的非甾体化合物，其结构符合以下式(1)：其中X为S、SO或S02；R1为5-或6-成员单环、杂环或同环、饱和或不饱和环结构，可选地取代一个或多个取代基，所选取代基包括卤素、CN、(1C-4C)氟烷基、硝基、(1C-4C)烷基、(1C-4C)氧烷基或(1C-4C)氟烷氧基；R2为2-硝基苯基、2-氰苯基、2-羟甲基苯基、吡啶-2-基、吡啶-2-基-N-氧化物、2-苯甲酰胺基、2-苯甲酸甲酯或2-甲氧基苯基；R3为H、卤素或(1C-4C)烷基；R4为H、OH、(1C-4C)氧烷基或卤素；R4为H、OH、(1C-4C)氧烷基、NH2、CN、卤素、(1C-4C)氟烷基、N02、羟基(1C-4C)烷基、C02H、C02(1C-6C)烷基，或R5为NHR6，其中R6为(1C-6C)酰基，可选地取代一个或多个卤素、S(O)2(1C-4C)烷基，或S(O)2芳基，可选地取代(1C-4C)烷基或一个或多个卤素，或R5为C(O)N(R8,R9)，其中R8和R9各自独立地为H、(3C-6C)环烷基，或CH2R10，其中R10为H、(1C-5C)烷基、(1C-5C)烯基、羟基(1C-3C)烷基、(1C-4C)烷酯基或羧基(1C-4C)烷基、(1C-3C)氧烷基(1C-3C)烷基，(单-或双(1C-4C)烷基)氨基甲基，(单-或双(1C-4C)烷基)氨基甲酰基，或3-、4-、5-或6-成员单环、同或异环、芳香或非芳香环，或R8和R9与N一起形成一个饱和或不饱和的5-或6-成员杂环，可选地取代(1C-4C)烷基；或其盐或水合物形式。
• Indoles useful in the treatment of androgen-receptor related diseases
  申请人：Hermkens Harold Han Pedro

  公开号：US20060128722A1

  公开（公告）日：2006-06-15

  This invention provides non-steroidal compounds with affinity for the androgen receptor and utility for androgen-receptor related treatments, having a structure according to the formula or a salt or hydrate form thereof.

  该发明提供了具有亲和力的非甾体化合物，用于雄激素受体相关治疗，其结构遵循以下公式或其盐或水合物形式。
• NON-STEROIDAL ANDROGENS COMPOUNDS
  申请人：HERMKENS PEDRO HAROLD HAN

  公开号：US20110065768A1

  公开（公告）日：2011-03-17

  This invention provides non-steroidal compounds with affinity for the androgen receptor and utility for androgen-receptor related treatments, having a structure according to the formula or a salt or hydrate form thereof.

  该发明提供了一种具有亲和力的非类固醇化合物，可用于雄激素受体相关治疗，其结构符合以下公式或其盐或水合物形式。
• INDOLES USEFUL IN THE TREATMENT OF ANDROGEN-RECEPTOR RELATED DISEASES
  申请人：N.V. Organon

  公开号：EP1585727B1

  公开（公告）日：2010-05-26
• JP2006507293A
  申请人：——

  公开号：JP2006507293A

  公开（公告）日：2006-03-02