苯并[d]恶唑-7-甲酸甲酯 | 1086378-35-9

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 苯并[d]恶唑-7-甲酸甲酯
• 英文名称: methyl benzo[d]oxazole-7-carboxylate
• 英文别名: methyl 1,3-benzoxazole-7-carboxylate
• CAS: 1086378-35-9
• 化学式: C₉H₇NO₃
• mdl: MFCD11042246
• 分子量: 177.159
• InChiKey: SVWYSYMOKICPBK-UHFFFAOYSA-N

物化性质

• 沸点：
  272.4±13.0 °C(Predicted)
• 密度：
  1.288±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件：2-8°C，干燥密封。

反应信息

• 作为反应物：
  描述：

  苯并[d]恶唑-7-甲酸甲酯 在 lithium aluminium tetrahydride 、 四丙基高钌酸铵 、 N-甲基吗啉氧化物 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 1,3-苯并恶唑-7-甲醛
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of N-benzyl substituted 4-bromo-2,5-dimethoxyphenethylamines as 5-HT2A/2C partial agonists

  摘要：

  N-Benzyl substitution of phenethylamine 5-HT2A receptor agonists has dramatic effects on binding affinity, receptor selectivity and agonist activity. In this paper we examine how affinity for the 5-HT2A/2C receptors are influenced by N-benzyl substitution of 4-bromo-2,5-dimethoxyphenethylamine derivatives. Special attention is given to the 2' and 3'-position of the N-benzyl as such compounds are known to be very potent. We found that substitutions in these positions are generally well tolerated. The 2'-position was further examined using a range of substituents to probe the hydrogen bonding requirements for optimal affinity and selectivity, and it was found that small changes in the ligands in this area had a profound effect on their affinities. Furthermore, two ligands that lack a 2'-benzyl substituent were also found to have high affinity contradicting previous held notions. Several high-affinity ligands were identified and assayed for functional activity at the 5-HT2A and 5-HT2C receptor, and they were generally found to be less efficacious agonists than previously reported N-benzyl phenethylamines. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2014.12.011
• 作为产物：
  描述：

  3-硝基水杨酸 在 硫酸 、 palladium on activated charcoal 、 氢气 、 ytterbium(III) triflate 作用下， 以 四氢呋喃 、 乙酸乙酯 、 甲苯 为溶剂， 100.0 ℃ 、344.75 kPa 条件下， 反应 39.5h， 生成 苯并[d]恶唑-7-甲酸甲酯
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of N-benzyl substituted 4-bromo-2,5-dimethoxyphenethylamines as 5-HT2A/2C partial agonists

  摘要：

  N-Benzyl substitution of phenethylamine 5-HT2A receptor agonists has dramatic effects on binding affinity, receptor selectivity and agonist activity. In this paper we examine how affinity for the 5-HT2A/2C receptors are influenced by N-benzyl substitution of 4-bromo-2,5-dimethoxyphenethylamine derivatives. Special attention is given to the 2' and 3'-position of the N-benzyl as such compounds are known to be very potent. We found that substitutions in these positions are generally well tolerated. The 2'-position was further examined using a range of substituents to probe the hydrogen bonding requirements for optimal affinity and selectivity, and it was found that small changes in the ligands in this area had a profound effect on their affinities. Furthermore, two ligands that lack a 2'-benzyl substituent were also found to have high affinity contradicting previous held notions. Several high-affinity ligands were identified and assayed for functional activity at the 5-HT2A and 5-HT2C receptor, and they were generally found to be less efficacious agonists than previously reported N-benzyl phenethylamines. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2014.12.011

文献信息

• ＺＮＦ１４３阻害活性を有する化合物およびその利用
  申请人：株式会社ヤクルト本社

  公开号：JP2016124812A

  公开（公告）日：2016-07-11

  【課題】ZNF143阻害効果を有する化合物並びにこれを含むZNF143阻害剤及び医薬組成物の提供。【解決手段】式（Ｉ）で表される化合物又はその塩並びにそれを含むZNF143阻害剤及びそれを有効成分とする医薬組成物。Ａ−Ｂ−Ｃ−Ｄ（Ｉ）［ＡはＨ、メチル基、ナフチル基、フェニル基又は含窒素複素環；Ｂは、であり、Ｃは、アミド結合又はＮとＯを含有する複素芳香環；Ｄは置換／未置換のフェニル基又は単環のＮ或いはＳを含む複素芳香環；Ｃ及びＤは共に、置換基を有していてもよい縮合複素環等］【選択図】図１

  提供具有ZNF143抑制作用的化合物以及包含该化合物的ZNF143抑制剂和药物组合物。通过式（I）表示的化合物或其盐，以及包含它的ZNF143抑制剂和以其为有效成分的药物组合物。A-B-C-D（I）[其中A为氢、甲基、萘基、苯基或含氮杂环；B为，C为，含有酰胺键或含氮和氧的复杂芳香环；D为取代/未取代的苯基或含有单环的N或S的复杂芳香环；C和D均可具有取代基，也可以是融合的复杂环等]【选图】图1
• Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives
  申请人：Binggeli Alfred

  公开号：US20060205718A1

  公开（公告）日：2006-09-14

  This invention is concerned with compounds of the formula wherein A, B 1 , B 2 , R 1 , R 2 and G are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The invention further relates to pharmaceutical compositions containing such compounds, to a process for their preparation and to their use for the treatment and/or prevention of diseases which are associated with the modulation of SST receptors subtype 5.

  这项发明涉及以下式的化合物 其中A、B 1 、B 2 、R 1 、R 2 和G如描述和索赔中所定义，并其药学上可接受的盐。该发明还涉及含有这种化合物的药物组合物，以及用于制备它们的方法和它们用于治疗和/或预防与调节SST受体亚型5相关的疾病的用途。
• [EN] HETEROCYCLIC COMPOUNDS AS AHR MODULATORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QUE MODULATEURS DE L'AHR
  申请人：JAGUAHR THERAPEUTICS PTE LTD

  公开号：WO2020043880A1

  公开（公告）日：2020-03-05

  The present invention relates compounds of the general formula (I) or (III) which are ARH inhibitors, methods for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds and pharmaceutical compositions for the treatment or prevention of diseases, in particular cancer or conditions with dysregulated immune functions, or other conditions associated with aberrant AHR signalling, as a sole agent of in combination with other active ingredients. Such compounds may also be of utility in the expansion of hematopoietic stem cells (HSCs) and the use of HSCs in autologous or allogenic transplantation for the treatment of patients with inherited immunological and autoimmune diseases and diverse hematopoietic disorders.

  本发明涉及一般式(I)或(III)的化合物，这些化合物是ARH抑制剂，制备这些化合物的方法，含有这些化合物的药物组合物和配方以及利用这些化合物和药物组合物治疗或预防疾病，特别是癌症或免疫功能失调的情况，或与异常AHR信号相关的其他病症，作为单一药剂或与其他活性成分组合使用。这些化合物还可能在扩展造血干细胞（HSCs）方面具有用途，并且利用HSCs进行自体或同种异体移植，用于治疗患有遗传免疫和自身免疫疾病以及多种造血障碍的患者。
• 3-thienyl and 3-furanyl pyrrolidine modulators of chemokine receptor activity
  申请人：Merck & Co., Inc.

  公开号：US06303593B1

  公开（公告）日：2001-10-16

  The present invention is directed to pyrrolidine compounds of the formula I: (wherein R1, R2, R3, R4c, R4d, and R4f are defined herein) which are useful as modulators of chemokine receptor activity. In particular, these compounds are useful as modulators of the chemokine receptors CCR-3 and/or CCR-5.

  本发明涉及公式I的吡咯烷化合物（其中R1，R2，R3，R4c，R4d和R4f在此定义），其作为趋化因子受体活性调节剂具有用途。特别地，这些化合物是趋化因子受体CCR-3和/或CCR-5的调节剂。
• 含三氮唑稠环类衍生物、药物组合物及其制备方法和应用
  申请人：长春金赛药业有限责任公司

  公开号：CN115260180A

  公开（公告）日：2022-11-01

  本发明涉及含三氮唑稠环类衍生物、其药物组合物及其制备方法和应用。特别地，本发明涉及通式(I)所示的化合物、其制备方法及含有该化合物的药物组合物，及其作为NK‑3受体拮抗剂，在治疗和/或预防一系列广泛的CNS和外周疾病等疾病或病症的用途，其中通式(I)中的各取代基与说明书中的定义相同。