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6-chloro-N-((S)-1-(2-fluoro-4-((S)-1-(methylamino)ethyl)phenyl)-2-oxopyrrolidin-3-yl)naphthalene-2-sulfonamide | 1208258-78-9

中文名称
——
中文别名
——
英文名称
6-chloro-N-((S)-1-(2-fluoro-4-((S)-1-(methylamino)ethyl)phenyl)-2-oxopyrrolidin-3-yl)naphthalene-2-sulfonamide
英文别名
6-chloro-N-[(3S)-1-[2-fluoro-4-[(1S)-1-(methylamino)ethyl]phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
6-chloro-N-((S)-1-(2-fluoro-4-((S)-1-(methylamino)ethyl)phenyl)-2-oxopyrrolidin-3-yl)naphthalene-2-sulfonamide化学式
CAS
1208258-78-9
化学式
C23H23ClFN3O3S
mdl
——
分子量
475.971
InChiKey
VKEZOKHYPKKLIV-QKKBWIMNSA-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):
    3.9
  • 重原子数:
    32
  • 可旋转键数:
    6
  • 环数:
    4.0
  • sp3杂化的碳原子比例:
    0.26
  • 拓扑面积:
    86.9
  • 氢给体数:
    2
  • 氢受体数:
    6

反应信息

  • 作为产物:
    参考文献:
    名称:
    Structure and property based design of factor Xa inhibitors: Pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
    摘要:
    The rational design, syntheses and evaluation of potent sulfonamidopyrrolidin-2-one-based factor Xa inhibitors incorporating aminoindane and phenylpyrrolidine P4 motifs are described. These series delivered highly potent anticoagulant compounds with excellent oral pharmacokinetic profiles; however, significant time dependant P450 inhibition was an issue for the aminoindane series, but this was not observed with the phenylpyrrolidine motif, which produced candidate quality molecules with potential for once-daily oral dosing in humans. (C) 2011 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2011.01.131
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文献信息

  • Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
    作者:Savvas Kleanthous、Alan D. Borthwick、David Brown、Cynthia L. Burns-Kurtis、Matthew Campbell、Laiq Chaudry、Chuen Chan、Marie-Olive Clarte、Máire A. Convery、John D. Harling、Eric Hortense、Wendy R. Irving、Stephanie Irvine、Anthony J. Pateman、Angela N. Patikis、Ivan L. Pinto、Derek R. Pollard、Theresa J. Roethka、Stefan Senger、Gita P. Shah、Gary J. Stelman、John R. Toomey、Nigel S. Watson、Robert I. West、Caroline Whittaker、Ping Zhou、Robert J. Young
    DOI:10.1016/j.bmcl.2009.11.077
    日期:2010.1
    Structure and property based drug design was exploited in the synthesis of sulfonamidopyrrolidin-2-one-based factor Xa inhibitors, incorporating neutral and basic monoaryl P4 groups, ultimately producing potent inhibitors with effective levels of anticoagulant activity and extended oral pharmacokinetic profiles. However, time dependant inhibition of Cytochrome P450 3A4 was a particular issue with this series.
  • Structure and property based design of factor Xa inhibitors: Pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
    作者:Robert J. Young、Carl Adams、Mike Blows、David Brown、Cynthia L. Burns-Kurtis、Chuen Chan、Laiq Chaudry、Máire A. Convery、David E. Davies、Anne M. Exall、Graham Foster、John D. Harling、Eric Hortense、Stephanie Irvine、Wendy R. Irving、Steve Jackson、Savvas Kleanthous、Anthony J. Pateman、Angela N. Patikis、Theresa J. Roethka、Stefan Senger、Gary J. Stelman、John R. Toomey、Robert I. West、Caroline Whittaker、Ping Zhou、Nigel S. Watson
    DOI:10.1016/j.bmcl.2011.01.131
    日期:2011.3
    The rational design, syntheses and evaluation of potent sulfonamidopyrrolidin-2-one-based factor Xa inhibitors incorporating aminoindane and phenylpyrrolidine P4 motifs are described. These series delivered highly potent anticoagulant compounds with excellent oral pharmacokinetic profiles; however, significant time dependant P450 inhibition was an issue for the aminoindane series, but this was not observed with the phenylpyrrolidine motif, which produced candidate quality molecules with potential for once-daily oral dosing in humans. (C) 2011 Elsevier Ltd. All rights reserved.
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