3-Methyl-4--anilin | 2017-31-4

• 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: 3-Methyl-4--anilin
• 英文别名: 2-(4-Amino-2-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol；2-(4-amino-2-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• CAS: 2017-31-4
• 化学式: C₁₀H₉F₆NO
• 分子量: 273.178
• InChiKey: OVLHTNUPVPBFPJ-UHFFFAOYSA-N

物化性质

• 沸点：
  305.6±42.0 °C(Predicted)
• 密度：
  1.449±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  8

文献信息

• [EN] FUSED-RING PYRIMIDIN-4(3H)-ONE DERIVATIVES, PROCESSES FOR THE PREPARATION AND USES THEREOF<br/>[FR] DERIVES DE LA PYRIMIDIN-4(3H)-ONE A CYCLES FUSIONNES, SPN PROCEDE DE PREPARATION ET SES UTILISATIONS
  申请人：SANKYO CO

  公开号：WO2003106435A1

  公开（公告）日：2003-12-24

  AbstractNovel compounds of the following formula (I) and pharmacologically acceptable salt and esters thereof can modulate LXR function and as a result show excellent anti-arteriosclerotic and anti-inflammatory activity:wherein:A represents aryl or heteroaryl;R1, R2 and R3 are the same or different and each represents hydrogen, hydroxyl, nitro, cyano, amino, halogen, carboxy, carbamoyl, mercapto, alkyl, haloalkyl, alkylcarbonyloxy, alkoxy, alkylthio, alkylsulfinyl, alkylsulfonyl, alkylamino, dialkylamino, alkylcarbonylamino, N-(alkylcarbonyl)-N-(alkyl)amino, alkoxycarbonylamino, N-(alkoxycarbonyl)-N-(alkyl)amino, alkylsulfonylamino, N-(alkylsulfonyl)-N-(alkyl)amino, haloalkylsulfonylamino, N-(haloalkylsulfonyl)-N-(alkyl)amino, alkylcarbonyl, alkoxycarbonyl, alkylaminocarbonyl or dialkylaminocarbonyl group, or R1 and R2 together are alkylenedioxy;R4 and R5 are the same or different and each represents hydrogen, hydroxyl, amino, halogen, mercapto, alkyl, haloalkyl, alkoxy, alkoxycarbonyl or alkylthio;X represents hydrogen, hydroxyl, halogen, alkoxy or haloalkoxy; andY represents an optionally substituted alkyl, cycloalkyl, heterocyclyl, aryl, cycloalkylalkyl, heterocyclylalkyl or aralkyl group.

  新化合物具有以下式（I）的结构，其药学上可接受的盐和酯可以调节LXR功能，从而表现出优秀的抗动脉粥样硬化和抗炎活性：其中：A代表芳基或杂环芳基；R1、R2和R3相同或不同，每个代表氢、羟基、硝基、氰基、氨基、卤素、羧基、氨基甲酰基、巯基、烷基、卤代烷基、烷基羰氧基、烷氧基、烷硫基、烷磺基、烷基氨基、二烷基氨基、烷基羰基氨基、N-（烷基羰基）-N-（烷基）氨基、烷氧羰基氨基、N-（烷氧羰基）-N-（烷基）氨基、烷磺酰氨基、N-（烷磺酰基）-N-（烷基）氨基、卤代烷基磺酰氨基、N-（卤代烷基磺酰基）-N-（烷基）氨基、烷基羰基、烷氧羰基、烷基氨基羰基或二烷基氨基羰基，或R1和R2一起是亚烷二氧基；R4和R5相同或不同，每个代表氢、羟基、氨基、卤素、巯基、烷基、卤代烷基、烷氧基、烷氧羰基或烷硫基；X代表氢、羟基、卤素、烷氧基或卤代烷氧基；Y代表可选择取代的烷基、环烷基、杂环烷基、芳基、环烷基烷基、杂环烷基烷基或芳基烷基。
• MODULATORS OF THE NUCLEAR HORMONE RECEPTOR ROR
  申请人：Kamenecka Theodore Mark

  公开号：US20140187554A1

  公开（公告）日：2014-07-03

  The invention provides small molecule modulators of retinoic acid receptor-related orphan receptors such as RORα, RORβ, or RORγ. Compounds of the invention can be effective modulators at concentrations ineffective to act on LXR receptors, or on other nuclear receptors, or other biological targets. Methods of modulation the RORs and methods of treating metabolic disorders, immune disorders, cancer, and CNS disorders wherein modulation of an ROR is medically indicated are also provided.

  本发明提供了维甲酸受体相关孤儿受体（如RORα、RORβ或RORγ）的小分子调节剂。该发明的化合物可以在无法作用于LXR受体、其他核受体或其他生物靶点的浓度下有效调节剂。本发明还提供了调节ROR的方法以及治疗代谢性疾病、免疫性疾病、癌症和中枢神经系统疾病的方法，其中调节ROR在医学上是必要的。
• ROR GAMMA (RORY) MODULATORS
  申请人：Lead Pharma Holding B.V.

  公开号：EP3077372B1

  公开（公告）日：2019-02-06
• ROR GAMMA (RORy) MODULATORS
  申请人：LEAD PHARMA CEL MODELS IP B.V.

  公开号：US20160304448A1

  公开（公告）日：2016-10-20

  A 11-14 are N or CR 11-14 , respectively, maximum two of the four positions A simultaneously N; R 1 is C(1-6)alkyl, C(3-6)cycloalkyl, C(3-6)cycloalkylC(1-3)alkyl, (di)C(1-6)alkylamino, (di)C(3-6)cycloalkylamino or (di)(C(3-6)cycloalkylC(1-3)alkyl)amino, all alkyl and cycloalkyl group carbon atoms optionally substituted with F and F or methyl, respectively; R 2 and R 3 independently H, F, methyl, ethyl, hydroxy, methoxy or R 2 and R 3 together is carbonyl, all present alkyl groups optionally substituted with F; R 4 is H or C(1-6)alkyl; R 5 is H, hydroxyethyl, methoxyethyl, C(1-6)alkyl, C(6-10)aryl, C(6-10)arylC(1-3)alkyl, C(1-9)heteroaryl, C(1-9)heteroarylC(1-3)alkyl, C(3-6)cycloalkyl, C(3-6)cycloalkylC(1-3)alkyl, C(2-5)heterocycloalkyl or C(2-5)heterocycloalkylC(1-3)alkyl, all groups optionally substituted with F, Cl, C(1-2)alkyl, C(1-2)alkoxy or cyano; the sulfonyl group with R 1 represented by one of R 7-9 ; the remaining R 6-14 are independently H, halogen, C(1-3)alkoxy, (di)C(1-3)alkylamino or C(1-6)alkyl, all alkyl groups optionally substituted with F; and R 15-16 are independently H, C(1-6)alkyl, C(3-6)cycloalkyl, C(3-6)cycloalkylC(1-3)alkyl, C(6-10)aryl, C(6-10)arylC(1-3)alkyl, C(1-9)heteroaryl, C(1-9)heteroarylC(1-3)alkyl, C(2-5)heterocycloalkyl or C(2-5)heterocycloalkylC(1-3)alkyl, all groups optionally substituted with F, Cl, C(1-2)alkyl, C(1-2)alkoxy or cyano.
• US9586928B2
  申请人：——

  公开号：US9586928B2

  公开（公告）日：2017-03-07