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(+/-)-2-cyclohexyl-2-hydroxy-2-(3-thienyl)ethanoic acid | 3193-02-0

中文名称
——
中文别名
——
英文名称
(+/-)-2-cyclohexyl-2-hydroxy-2-(3-thienyl)ethanoic acid
英文别名
(+/-)-2-(3-thienyl)-2-cyclohexyl-2-hydroxy acetic acid;2-cyclohexyl-2-hydroxy-2-(3-thienyl)ethanoic acid;cyclohexyl-hydroxy-thiophen-3-yl-acetic acid;3-Thienylcyclohexyl-glycolic acid;2-cyclohexyl-2-hydroxy-2-thiophen-3-ylacetic acid
(+/-)-2-cyclohexyl-2-hydroxy-2-(3-thienyl)ethanoic acid化学式
CAS
3193-02-0
化学式
C12H16O3S
mdl
——
分子量
240.323
InChiKey
FETMUBULKNUROR-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):
    2.7
  • 重原子数:
    16
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.58
  • 拓扑面积:
    85.8
  • 氢给体数:
    2
  • 氢受体数:
    4

SDS

SDS:473778e2fe088a2abb8d51235670d5a8
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上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

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文献信息

  • [EN] COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY<br/>[FR] COMPOSÉS AYANT UNE ACTIVITÉ ANTAGONISTE DES RÉCEPTEURS MUSCARINIQUES ET UNE ACTIVITÉ AGONISTE DES RÉCEPTEURS ADRÉNERGIQUE BÊTA-2
    申请人:CHIESI FARMA SPA
    公开号:WO2012168349A1
    公开(公告)日:2012-12-13
    The present invention relates to compounds of general formula (I), acting both as muscarinic receptor antagonists and beta2 adrenergic receptor agonists, to processes for their preparation, to compositions comprising them, to therapeutic uses and combinations with other pharmaceutical active ingredients.
    这项发明涉及一般式(I)的化合物,它们既作为肌肉收缩受体拮抗剂,又作为β2肾上腺素受体激动剂,涉及它们的制备方法,包含它们的组合物,治疗用途以及与其他药用活性成分的组合。
  • Synthesis and Structure−Activity Relationships of Cetiedil Analogues as Blockers of the Ca<sup>2+</sup>-Activated K<sup>+</sup> Permeability of Erythrocytes
    作者:Craig J. Roxburgh、C. Robin Ganellin、Salah Athmani、Alessandra Bisi、Wilma Quaglia、David C. H. Benton、Mark A. R. Shiner、Misbah Malik-Hall、Dennis G. Haylett、Donald H. Jenkinson
    DOI:10.1021/jm001113w
    日期:2001.9.1
    Cetiedil, [2-cyclohexyl-2-(3-thienyl)ethanoic acid 2-(hexahydro-1H-azepin-1-yl)ethyl ester], which blocks the intermediate calcium-activated potassium ion permeability (IKCa) in red blood cells, was used as a lead for investigating structure-activity relationships with the aim of determining the pharmacophore and of synthesizing agents of greater potency. A series of compounds having structures related to cetiedil was made and tested on rabbit erythrocytes. Channel blocking activity within the series was found to correlate well with octanol-water partition coefficients but not with the specific chemical structure of the acid moiety. However, whereas log P for the compounds spans a range of values over 4 orders of magnitude, potency only increases by 2 orders. This suggests that hydrophobic interactions with an active site on the channel are probably not the main determinants of activity. It seems more likely that increased lipophilicity enhances access to the channel, probably from within the cell membrane. In keeping with this interpretation, cetiedil methoiodide was found to be inactive, Triphenylethanoic was found to be a more effective acid grouping than 2-cyclohexyl-2-(3-thienyl)ethanoic, and its 2-(hexahydro-1H-azepin-l-yl)ethyl ester (11) was approximately 3 times more potent than cetiedil. The 9-benzylfluoren-9-yl carboxylic acid ester (21) was found to be approximately 9 times more active than cetiedil, and replacing -CO2- in 21 by an ethynyl (-C dropC-) linkage (compound 26, UCL 1608) increased potency by some 15-fold over that of cetiedil.
  • Tambute, Andre; Collet, Andre, Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 77 - 82
    作者:Tambute, Andre、Collet, Andre
    DOI:——
    日期:——
  • Robba,M.; Le Guen,Y., Chimica Therapeutica, 1966, vol. 1, p. 238 - 245
    作者:Robba,M.、Le Guen,Y.
    DOI:——
    日期:——
  • TAMBUTE, A.;COLLET, A., BULL. SOC. CHIM. FR., 1984, N 1-2, 77-82
    作者:TAMBUTE, A.、COLLET, A.
    DOI:——
    日期:——
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