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5-[2-(Hydroxymethyl)-4,5-dimethylphenyl]furan-2-carbaldehyde | 1270120-07-4

中文名称
——
中文别名
——
英文名称
5-[2-(Hydroxymethyl)-4,5-dimethylphenyl]furan-2-carbaldehyde
英文别名
5-[2-(hydroxymethyl)-4,5-dimethylphenyl]furan-2-carbaldehyde
5-[2-(Hydroxymethyl)-4,5-dimethylphenyl]furan-2-carbaldehyde化学式
CAS
1270120-07-4
化学式
C14H14O3
mdl
——
分子量
230.263
InChiKey
UZCXSWATQXIYFC-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.3
  • 重原子数:
    17
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.21
  • 拓扑面积:
    50.4
  • 氢给体数:
    1
  • 氢受体数:
    3

反应信息

  • 作为反应物:
    描述:
    5-[2-(Hydroxymethyl)-4,5-dimethylphenyl]furan-2-carbaldehyde1-(4-羧基苯基)-3-甲基-5-吡唑酮二乙胺 作用下, 以 乙醇 为溶剂, 生成 4-(4,5-dihydro-4-((5-(2-(hydroxymethyl)-4,5-dimethylphenyl)-furan-2-yl)methylene)-3-methyl-5-oxopyrazol-1-yl)benzoic acid
    参考文献:
    名称:
    Virtual Ligand Screening of the p300/CBP Histone Acetyltransferase: Identification of a Selective Small Molecule Inhibitor
    摘要:
    The histone acetyltransferase (HAT) p300/CBP is a transcriptional coactivator implicated in many gene regulatory pathways and protein acetylation events. Although p300 inhibitors have been reported, a potent, selective, and readily available active-site-directed small molecule inhibitor is not yet known. Here we use a structure-based, in silico screening approach to identify a commercially available pyrazolone-containing small molecule p300 HAT inhibitor, C646. C646 is a competitive p300 inhibitor with a K-i of 400 nM and is selective versus other acetyltransferases. Studies on site-directed p300 HAT mutants and synthetic modifications of C646 confirm the importance of predicted interactions in conferring potency. Inhibition of histone acetylation and cell growth by C646 in cells validate its utility as a pharmacologic probe and suggest that p300/CBP HAT is a worthy anticancer target.
    DOI:
    10.1016/j.chembiol.2010.03.006
  • 作为产物:
    描述:
    5-甲醛基呋喃-2-硼酸 、 alkaline earth salt of/the/ methylsulfuric acid 在 bis-triphenylphosphine-palladium(II) chloride 作用下, 生成 5-[2-(Hydroxymethyl)-4,5-dimethylphenyl]furan-2-carbaldehyde
    参考文献:
    名称:
    Virtual Ligand Screening of the p300/CBP Histone Acetyltransferase: Identification of a Selective Small Molecule Inhibitor
    摘要:
    The histone acetyltransferase (HAT) p300/CBP is a transcriptional coactivator implicated in many gene regulatory pathways and protein acetylation events. Although p300 inhibitors have been reported, a potent, selective, and readily available active-site-directed small molecule inhibitor is not yet known. Here we use a structure-based, in silico screening approach to identify a commercially available pyrazolone-containing small molecule p300 HAT inhibitor, C646. C646 is a competitive p300 inhibitor with a K-i of 400 nM and is selective versus other acetyltransferases. Studies on site-directed p300 HAT mutants and synthetic modifications of C646 confirm the importance of predicted interactions in conferring potency. Inhibition of histone acetylation and cell growth by C646 in cells validate its utility as a pharmacologic probe and suggest that p300/CBP HAT is a worthy anticancer target.
    DOI:
    10.1016/j.chembiol.2010.03.006
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文献信息

  • USE OF HISTONE ACETYLTRANSFERASE INHIBITORS AS NOVEL ANTI-CANCER THERAPIES
    申请人:Alani Rhoda Myra
    公开号:US20130142887A1
    公开(公告)日:2013-06-06
    The present invention provides methods for treating cancer comprising inhibiting the activity of p300/CBP histone acetyltransferase (HAT). Also provided are p300/CBP HAT inhibitors for treating a subject having cancer. In addition, the present invention includes biomarkers for p300/CBP HAT inhibition, which are used to i) monitor the effectiveness of cancer therapy, and ii) identify anti-cancer agents for use in combination therapy.
    本发明提供了用于治疗癌症的方法,包括抑制p300/CBP组蛋白乙酰转移酶(HAT)的活性。同时,本发明还提供了用于治疗患有癌症的受试者的p300/CBP HAT抑制剂。此外,本发明包括用于p300/CBP HAT抑制的生物标志物,用于i)监测癌症治疗的有效性,和ii)识别用于联合治疗的抗癌剂。
  • US9005670B2
    申请人:——
    公开号:US9005670B2
    公开(公告)日:2015-04-14
  • [EN] USE OF HISTONE ACETYLTRANSFERASE INHIBITORS AS NOVEL ANTI-CANCER THERAPIES<br/>[FR] UTILISATION D'INHIBITEURS DE L'HISTONE ACÉTYLTRANSFÉRASE EN TANT QUE NOUVELLES THÉRAPIES ANTICANCÉREUSES
    申请人:UNIV JOHNS HOPKINS
    公开号:WO2011085039A2
    公开(公告)日:2011-07-14
    The present invention provides methods for treating cancer comprising inhibiting the activity of p300/CBP histone acetyltransferase (HAT). Also provided are p300/CBP HAT inhibitors for treating a subject having cancer. In addition, the present invention includes biomarkers for p300/CBP HAT inhibition, which are used to i) monitor the effectiveness of cancer therapy, and ii) identify anti-cancer agents for use in combination therapy.
  • Virtual Ligand Screening of the p300/CBP Histone Acetyltransferase: Identification of a Selective Small Molecule Inhibitor
    作者:Erin M. Bowers、Gai Yan、Chandrani Mukherjee、Andrew Orry、Ling Wang、Marc A. Holbert、Nicholas T. Crump、Catherine A. Hazzalin、Glen Liszczak、Hua Yuan、Cecilia Larocca、S. Adrian Saldanha、Ruben Abagyan、Yan Sun、David J. Meyers、Ronen Marmorstein、Louis C. Mahadevan、Rhoda M. Alani、Philip A. Cole
    DOI:10.1016/j.chembiol.2010.03.006
    日期:2010.5
    The histone acetyltransferase (HAT) p300/CBP is a transcriptional coactivator implicated in many gene regulatory pathways and protein acetylation events. Although p300 inhibitors have been reported, a potent, selective, and readily available active-site-directed small molecule inhibitor is not yet known. Here we use a structure-based, in silico screening approach to identify a commercially available pyrazolone-containing small molecule p300 HAT inhibitor, C646. C646 is a competitive p300 inhibitor with a K-i of 400 nM and is selective versus other acetyltransferases. Studies on site-directed p300 HAT mutants and synthetic modifications of C646 confirm the importance of predicted interactions in conferring potency. Inhibition of histone acetylation and cell growth by C646 in cells validate its utility as a pharmacologic probe and suggest that p300/CBP HAT is a worthy anticancer target.
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