4-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydrochromen-2-one | 1013933-95-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 3,4-二氢香豆素
• 英文名称: 4-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydrochromen-2-one
• CAS: 1013933-95-3
• 化学式: C₁₈H₁₆O₆
• 分子量: 328.321
• InChiKey: CXNHVTMVVPAJDH-UHFFFAOYSA-N

物化性质

• 沸点：
  454.9±45.0 °C(Predicted)
• 密度：
  1.328±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  63.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  七亚甲基亚胺 、 4-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydrochromen-2-one 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 1-(Azocan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
  参考文献：
  名称：

  Small molecule amides as potent ROR-γ selective modulators

  摘要：

  The structure-activity relationship study of a diphenylpropanamide series of ROR-gamma selective modulators is reported. Compounds were screened using chimeric receptor Gal4 DNA-binding domain (DBD)-NR ligand binding domain cotransfection assay in a two-step format. Three different regions of the scaffold were modified to assess the effects on repression of ROR-gamma transcriptional activity and potency. The lead compound 1 exhibits modest mouse pharmacokinetics and an acceptable in vitro profile which makes it a suitable in vivo probe to interrogate the functions of ROR-gamma in animal models of disease. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.025
• 作为产物：
  描述：

  3,5-二甲氧基苯酚 、 3,4-(亚甲二氧)肉桂酸 在 三氟乙酸 作用下， 以65%的产率得到4-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydrochromen-2-one
  参考文献：
  名称：

  AMIDO COMPOUNDS AS RORYT MODULATORS AND USES THEREOF

  摘要：

  公开号：

  EP3002008B8

文献信息

• Amido compounds as RORγt modulators and uses thereof
  申请人：New York University

  公开号：US10561666B2

  公开（公告）日：2020-02-18

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R1a, R1b, R2, R3, R4, R5, and R6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.

  本发明公开了具有下式表示的氨基化合物： 其中 n1、n2、R1a、R1b、R2、R3、R4、R5 和 R6 如本文所述。这些化合物可制备成药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，包括非限制性的炎症、自身免疫性疾病、癌症和移植物抗宿主疾病。
• AMIDO COMPOUNDS AS RORYT MODULATORS AND USES THEREOF
  申请人：New York University

  公开号：EP3002008B8

  公开（公告）日：2018-10-24
• AMIDO COMPOUNDS AS RORyT MODULATORS AND USES THEREOF
  申请人：Littman Dan

  公开号：US20130085162A1

  公开（公告）日：2013-04-04

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R 1a , R 1b , R 2 , R 3 , R 4 , R 5 , and R 6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.
• AMIDO COMPOUNDS AS RORyt MODULATORS AND USES THEREOF
  申请人：LITTMAN Dan

  公开号：US20170065606A1

  公开（公告）日：2017-03-09

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R 1a , R 1b , R 2 , R 3 , R 4 , R 5 , and R 6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.
• US9492439B2
  申请人：——

  公开号：US9492439B2

  公开（公告）日：2016-11-15