Isopropyl 7-(3-chlorophenyl)-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate | 305790-73-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Isopropyl 7-(3-chlorophenyl)-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
• 英文别名: propan-2-yl 7-(3-chlorophenyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
• CAS: 305790-73-2
• 化学式: C₁₈H₁₇ClN₂O₂S
• 分子量: 360.864
• InChiKey: FOZGAZAGMWMTAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  73.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  劳森试剂 、 Isopropyl 7-(3-chlorophenyl)-3-oxo-3,4-dihydroquinoxalin-1(2H)-carboxylate 生成 Isopropyl 7-(3-chlorophenyl)-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
  参考文献：
  名称：

  Contraceptive methods using benzimidazolones

  摘要：

  本发明涉及使用拮抗孕激素受体的吲哚啉化合物进行循环组合疗法和方案，其具有一般结构：1A为O、S或NR4；B为键或CR5R6；R4至R6为H、C1至C6烷基、C2至C6烯基、C2至C6炔基、C3至C8环烷基、芳基或杂环基，或R4和R5融合形成环；R1为H、OH、NH2、C1至C6烷基、C3至C6烯基、炔基或CORA；RA如定义；R2为H、卤素、CN、NO2、C1至C6烷基、C1至C6烷氧基或C1至C6氨基烷基；R3为取代苯环或杂芳环，与孕激素类药物和/或雌激素联合治疗或预防继发性闭经、功能性出血、子宫平滑肌瘤、子宫内膜异位症、多囊卵巢综合征、癌瘤和腺癌、避孕等。

  公开号：

  US20020151531A1

文献信息

• Benzimidazolones and analogues
  申请人：American Home Products Corporation

  公开号：US06380235B1

  公开（公告）日：2002-04-30

  The present invention provides compounds and pharmaceutical formulations useful as progesterone receptor agonists and antagonists and having the general formula: wherein: A is O, S, or NR4; B is a bond between A and C═Q, or the moiety CR5R6; R4, R5, R5 are independently selected from H or optionally substituted C1 to C6 alkyl, C2 to C6 alkenyl, C2 to C6 alknyl, C3 to C8 cycloalkyl, substituted C3 to C8 cycloalkyl, aryl, or heterocyclic groups, or cyclic alkyl constructed by fusing R4 and R5 to from a 5 to 7 membered ring; R1 is selected from H, OH, NH2, C1 to C6 alkyl, substituted C1 to C6 alkyl, C3 to C6 alkenyl, substituted C1 to C6 alkenyl, alkynyl, substituted alknyl, —COH, or optionally substituted —CO(C1 to C3 alkyl), —CO(aryl), —CO(C1 to C3 alkoxy), or —CO(C1 to C3 aminoalkyl) groups; R2 is selected from H, halogen, CN, NO2, or optionally substituted C1 to C6 alkyl, C1 to C6 alkoxy, or C1 to C6 aminoalkyl groups; R3 is selected from a trisubstituted benzene ring; or a 5- or 6-membered heteroaromatic ring containing 1 or 2 substituents; Q is O, S, NR8, or CR9R10; or a pharmaceutically acceptable salt thereof. The invention also includes methods of contraception and methods of treating or preventing maladies associated with the progesterone receptor.

  本发明提供了作为孕激素受体激动剂和拮抗剂有用的化合物和药物配方，其具有以下一般式： 其中： A为O、S或NR4； B为A和C═Q之间的键，或基团CR5R6； R4、R5、R5分别独立地选自H或可选择地取代的C1到C6烷基，C2到C6烯基，C2到C6炔基，C3到C8环烷基，取代的C3到C8环烷基，芳基或杂环基，或由融合R4和R5形成的5到7成员环的环烷基；R1选自H、OH、NH2、C1到C6烷基，取代的C1到C6烷基，C3到C6烯基，取代的C1到C6烯基，炔基，取代的炔基，—COH，或可选择地取代的—CO(C1到C3烷基)，—CO(芳基)，—CO(C1到C3烷氧基)，或—CO(C1到C3氨基烷基)基团；R2选自H、卤素、CN、NO2，或可选择地取代的C1到C6烷基，C1到C6烷氧基，或C1到C6氨基烷基基团；R3选自三取代苯环；或含有1个或2个取代基的5-或6成员杂芳环；Q为O、S、NR8或CR9R10；或其药学上可接受的盐。该发明还包括避孕方法和治疗或预防与孕激素受体相关的疾病的方法。
• Combination therapies using benzimidazolones
  申请人：American Home Products Corporation

  公开号：US06423699B1

  公开（公告）日：2002-07-23

  This invention relates to cyclic combination therapies and regimens utilizing substituted indoline derivative compounds which are antagonists of the progesterone receptor having the general structure: wherein: A is O, S, or NR4; B is a bond between A and C═Q, or the moiety CR5R6; R4, R5, R6 are independently selected from H or optionally substituted C1 to C6 alkyl, C2 to C6 alkenyl, C2 to C6 alkynyl, C3 to C8 cycloalkyl, substituted C3 to C8 cycloalkyl, aryl, or heterocyclic groups, or cyclic alkyl constructed by fusing R4 and R5 to from a 5 to 7 membered ring; R1 is selected from H, OH, NH2, C1 to C6 alkyl, substituted C1 to C6 alkyl, C3 to C6 alkenyl, substituted C1 to C6 alkenyl, alkynyl, substituted alkynyl, —COH, or optionally substituted —CO(C1 to C3 alkyl), —CO(aryl), —CO(C1 to C3 alkoxy), or —CO(C1 to C3 aminoalkyl) groups; R2 is selected from H, halogen, CN, NO2, or optionally substituted C1 to C6 alkyl C1 to C6 alkoxy, or C1 to C6 aminoalkyl groups; R3 is selected from a trisubstituted benzene ring; or a 5- or 6-membered heteroaromnatic ring containing 1 or 2 substituents; or a pharmaceutically acceptable salt thereof, in combination with a progestational agent, an estrogen, or both or for the treatment and/or prevention of secondary amenorrhea, dysfunctional bleeding, uterine leiomyomata, endometriosis; polycystic ovary syndrome, carcinomas and adenocarcinomas of the endometrium, ovary, breast, colon, prostate. These combinations may also be used to in methods of contraception, to stimulate food intake or for minimization of side effects or cyclic menstrual bleeding.

  这项发明涉及利用替代吲哚啉衍生物化合物的循环组合疗法和方案，这些化合物是孕激素受体拮抗剂，具有以下一般结构： 其中： A为O、S或NR4； B为A和C═Q之间的键，或基团CR5R6；R4、R5、R6分别独立地选自H或可选择取代的C1至C6烷基、C2至C6烯基、C2至C6炔基、C3至C8环烷基、取代的C3至C8环烷基、芳基或杂环基，或由R4和R5融合形成5至7成员环的环烷基；R1选自H、OH、NH2、C1至C6烷基、取代的C1至C6烷基、C3至C6烯基、取代的C1至C6烯基、炔基、取代的炔基、—COH，或可选择取代的—CO(C1至C3烷基)、—CO(芳基)、—CO(C1至C3烷氧基)或—CO(C1至C3氨基烷基)基团；R2选自H、卤素、CN、NO2，或可选择取代的C1至C6烷基、C1至C6烷氧基或C1至C6氨基烷基基团；R3选自三取代苯环；或含有1或2个取代基的5-或6成员杂芳环；或其药学上可接受的盐，与孕激素类药物、雌激素或两者结合，用于治疗和/或预防继发性闭经、功能性出血、子宫平滑肌瘤、子宫内膜异位症、多囊卵巢综合征、子宫内膜、卵巢、乳腺、结肠、前列腺的癌瘤和腺癌。这些组合物也可用于避孕方法、刺激食欲或减少副作用或周期性月经出血。
• COMPOSITIONS CONTAINING BENZIMIDAZOLONES AND PROGESTOGENS
  申请人：American Home Products Corporation

  公开号：EP1173213A1

  公开（公告）日：2002-01-23
• BENZIMIDAZOLONES AND ANALOGUES AND THEIR USE AS PROGESTERONE RECEPTOR LIGANDS
  申请人：American Home Products Corporation

  公开号：EP1173423A1

  公开（公告）日：2002-01-23
• US6380235B1
  申请人：——

  公开号：US6380235B1

  公开（公告）日：2002-04-30