4-iodo-1-methyl-2-(trifluoromethyl)benzene | 930599-58-9

• 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: 4-iodo-1-methyl-2-(trifluoromethyl)benzene
• CAS: 930599-58-9
• 化学式: C₈H₆F₃I
• 分子量: 286.035
• InChiKey: IRNKYHBUZZWJGM-UHFFFAOYSA-N

物化性质

• 沸点：
  211.4±35.0 °C(Predicted)
• 密度：
  1.773±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-iodo-1-methyl-2-(trifluoromethyl)benzene 、 5,5-二甲基海因 在 copper(I) oxide 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 反应 12.0h， 以54%的产率得到5,5-dimethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
  参考文献：
  名称：

  Revisiting the SAR of the Antischistosomal Aryl Hydantoin (Ro 13-3978)

  摘要：

  The aryl hydantoin 1 (Ro 13-3978) was identified in the early 1980s as a promising antischistosomal lead compound. However, this series of aryl hydantoins produced antiandrogenic side effects in the host, a not unexpected outcome given their close structural similarity to the antiandrogenic drug nilutamide. Building on the known SAR of this compound series, we now describe a number of analogs of 1 designed to maximize structural diversity guided by incorporation of substructures and functional groups known to diminish ligand-androgen receptor interactions. These analogs had calculated polar surface area (PSA), measured LogD(7.4), aqueous kinetic solubility, and estimated plasma protein binding values in ranges predictive of good ADME profiles. The principal SAR insight was that the hydantoin core of 1 is required for high antischistosomal activity. We identified several compounds with high antischistosomal efficacy that were less antiandrogenic than 1. These data provide direction for the ongoing optimization of antischistosomal hydantoins.

  DOI：

  10.1021/acs.jmedchem.6b01410

文献信息

• [EN] PYRAZOLONE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS À BASE DE PYRAZOLONE ET LEURS UTILISATIONS
  申请人：INCEPTION 2 INC

  公开号：WO2015123133A1

  公开（公告）日：2015-08-20

  The invention disclosed herein is directed to compounds of Formula I [Formula should be entered here] and pharmaceutically acceptable salts thereof, which are useful in the treatment of prostate, breast, colon, pancreatic, human chronic lymphocytic leukemia, acute or chronic myeloid leukemia, melanoma, and other cancers. The invention also includes pharmaceutical compositions comprising a therapeutically effective amount of compound of Formula I, or a pharmaceutically acceptable salt thereof. The invention disclosed herein is also directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, acute or chronic myeloid leukemia, melanoma and other cancers. The invention disclosed herein is further directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, acute or chronic myeloid leukemia, melanoma and other cancers through the administration of a therapeutically effective amount of a selective PPARα antagonist. The compounds and pharmaceutical compositions of the invention are also useful in the treatment of viral infections, such as HCV infections and HIV infections.

  本发明涉及一种具有化学式I的化合物及其药学上可接受的盐，该化合物在前列腺、乳腺、结肠、胰腺、人类慢性淋巴细胞白血病、急性或慢性髓细胞白血病、黑色素瘤和其他癌症的治疗中有用。该发明还包括包含化合物I的治疗有效量或其药学上可接受的盐的药物组合物。本发明还涉及治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、急性或慢性髓细胞白血病、黑色素瘤和其他癌症的方法。本发明还涉及通过给予选择性PPARα拮抗剂的治疗有效量来治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、急性或慢性髓细胞白血病、黑色素瘤和其他癌症的方法。该发明的化合物和药物组合物还可用于治疗病毒感染，如HCV感染和HIV感染。
• NOVEL PYRIDAZINES
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20210024495A1

  公开（公告）日：2021-01-28

  The present invention relates to novel pyridazines, processes for their preparation, pharmaceutical compositions containing them and their use in therapy, particularly in the treatment and/or prevention of diseases and disorders mediated by Autotaxin.

  本发明涉及新颖的吡啶嗪，其制备方法，含有它们的药物组合物以及它们在治疗中的应用，特别是在通过Autotaxin介导的疾病和障碍的治疗和/或预防中的应用。
• [EN] SUBSTITUTED MALONAMIDES AND THEIR USE AS ANTIBACTERIAL DRUGS<br/>[FR] MALONAMIDES SUBSTITUÉS ET LEUR UTILISATION COMME MÉDICAMENTS ANTIBACTÉRIENS
  申请人：SHIAU CHUNG-WAI

  公开号：WO2017028745A1

  公开（公告）日：2017-02-23

  Disclosed are a series of malonamide derivatives having a chemical structure(I), their synthesis, and evaluation of their bioactivities against bacterial cell, bacterial-infected C.elegans and mice.

  本发明涉及一系列具有化学结构（I）的马隆酰胺衍生物、它们的合成，以及对细菌细胞、受细菌感染的秀丽隐杆线虫和小鼠的生物活性评价。
• AZA-benzothiophenyl compounds and methods of use
  申请人：Savy Pierre Pascal

  公开号：US20080081821A1

  公开（公告）日：2008-04-03

  The invention relates to azabenzothiophenyl compounds of Formula I with anti-cancer and/or anti-inflammatory activity and more specifically to azabenzothiophenyl compounds which inhibit MEK kinase activity. The invention provides compositions and methods useful for inhibiting abnormal cell growth or treating a hyperproliferative disorder, or treating an inflammatory disease in a mammal. The invention also relates to methods of using the compounds for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, or associated pathological conditions.

  本发明涉及一种具有抗癌和/或抗炎活性的Formula I的氮杂苯并噻吩化合物，更具体地，涉及一种抑制MEK激酶活性的氮杂苯并噻吩化合物。本发明提供了用于抑制异常细胞生长或治疗哺乳动物的增殖性疾病或治疗炎症性疾病的组合物和方法。本发明还涉及使用该化合物进行哺乳动物细胞的体外、原位和体内诊断或治疗，或相关病理条件的方法。
• Aza-benzofuranyl compounds and methods of use
  申请人：Savy Pierre Pascal

  公开号：US20080085886A1

  公开（公告）日：2008-04-10

  The invention relates to azabenzofuranyl compounds of Formula I with anti-cancer and/or anti-inflammatory activity and more specifically to azabenzofuranyl compounds which inhibit MEK kinase activity. The invention provides compositions and methods useful for inhibiting abnormal cell growth or treating a hyperproliferative disorder, or treating an inflammatory disease in a mammal. The invention also relates to methods of using the compounds for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, or associated pathological conditions.

  本发明涉及具有抗癌和/或抗炎活性的Formula I的氮杂苯并呋喃化合物，更具体地涉及抑制MEK激酶活性的氮杂苯并呋喃化合物。本发明提供了用于抑制异常细胞生长或治疗哺乳动物的增生性疾病或治疗炎症性疾病的组合物和方法。本发明还涉及使用该化合物进行哺乳动物细胞的体外、原位和体内诊断或治疗，或相关病理条件的方法。