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(4-isopropylbenzenesulfonyl)-acetonitrile | 207853-59-6

中文名称
——
中文别名
——
英文名称
(4-isopropylbenzenesulfonyl)-acetonitrile
英文别名
4-i-propyl-phenylsulfonylacetonitrile;(4-isopropyl-benzenesulphonyl)-acetonitrile;4-Isopropylbenzenesulfonylacetonitrile;2-(4-propan-2-ylphenyl)sulfonylacetonitrile
(4-isopropylbenzenesulfonyl)-acetonitrile化学式
CAS
207853-59-6
化学式
C11H13NO2S
mdl
MFCD00082630
分子量
223.296
InChiKey
SIIXKRNTWBNFPO-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

物化性质

  • 沸点:
    399.7±42.0 °C(Predicted)
  • 密度:
    1.167±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    2.2
  • 重原子数:
    15
  • 可旋转键数:
    3
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.363
  • 拓扑面积:
    66.3
  • 氢给体数:
    0
  • 氢受体数:
    3

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    (4-isopropylbenzenesulfonyl)-acetonitrile 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 sodium ethanolate1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下, 以 乙醇乙腈 为溶剂, 反应 1.75h, 生成 [3-(4-isopropylbenzenesulfonyl)thieno[2,3-e][1,2,3]triazolo-[1,5-a]pyrimidin-5-yl]thiophen-2-ylmethylamine
    参考文献:
    名称:
    Nanomolar Potency and Metabolically Stable Inhibitors of Kidney Urea Transporter UT-B
    摘要:
    Urea transporters, which include UT-B in kidney microvessels, are potential targets for development of drugs with a novel diuretic ('urearetic') mechanism. We recently identified, by high-throughput screening, a triazolothienopyrimidine UT-B inhibitor, 1, that selectively and reversibly inhibited urea transport with IC50 = 25.1 nM and reduced urinary concentration in mice (Yao et al. J. Am. Soc. Nephrol., in press). Here, we analyzed 273 commercially available analogues of 1 to establish a structure-activity series and synthesized a targeted library of 11 analogues to identify potent, metabolically stable UT-B inhibitors. The best compound, {3-[4-(1,1-difluoroethyl)benzenesulfonyl]thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-y1}thiophen-2-ylmethylamine, 3k, had IC50 of 23 and 15 nM for inhibition of urea transport by mouse and human UT-B, respectively, and similar to 40-fold improved in vitro metabolic stability compared to 1. In mice, 3k accumulated in kidney and urine and reduced maximum urinary concentration. Triazolothienopyrimidines may be useful for therapy of diuretic-refractory edema in heart and liver failure.
    DOI:
    10.1021/jm300491y
  • 作为产物:
    参考文献:
    名称:
    [EN] TRIAZOLOTHIENOPYRIMIDINE COMPOUND INHIBITORS OF UREA TRANSPORTERS AND METHODS OF USING INHIBITORS
    [FR] COMPOSÉS INHIBITEURS TRIAZOLOTHIÉNOPYRIMIDINES DE TRANSPORTEURS D'URÉE ET PROCÉDÉS D'UTILISATION DES INHIBITEURS
    摘要:
    本文提供了一种小分子三唑并噻吩嘧啶化合物,可抑制溶质转运体的尿素转运活性,尤其是UT-B转运体。本文所描述的化合物可用于增加液体过载状态下的溶质清除,并用于治疗与心血管、肾脏和代谢性疾病、障碍和病况相关的顽固性水肿。
    公开号:
    WO2013148813A1
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文献信息

  • Pyrazolopyrimidine and pyrazolines and process for preparation thereof
    申请人:Hoffman-La Roche Inc.
    公开号:US06194410B1
    公开(公告)日:2001-02-27
    The present invention is concerned with pyrazolopyrimidines and pyrazolotriazines of the general formula and their pharmaceutically acceptable salts. Surprisingly, these compounds evidence selective affinity to 5HT-6 receptors. They are accordingly suitable for use in the treatment and prevention of central nervous disorders such as, for example, psychoses, schizophrenia, manic depressions, depressions, neurological disorders, memory disorders, Parkinson's disease, amyotrophic lateral sclerosis, Alzheimer's disease and Huntington's chorea.
    本发明涉及一般式的吡唑吡嘧啶和吡唑三嗪,以及它们的药用盐。令人惊讶的是,这些化合物表现出对5HT-6受体的选择性亲和力。因此,它们适用于治疗和预防中枢神经系统疾病,例如精神病、精神分裂症、躁郁症、抑郁症、神经系统疾病、记忆障碍、帕金森病、肌萎缩侧索硬化、阿尔茨海默病和亨廷顿舞蹈症。
  • Synthesis and biological study of 3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidines as potent and selective serotonin 5-HT6 receptor antagonists
    作者:Alexandre V. Ivachtchenko、Elena S. Golovina、Madina G. Kadieva、Angela G. Koryakova、Sergiy M. Kovalenko、Oleg D. Mitkin、Ilya M. Okun、Irina M. Ravnyeyko、Sergey E. Tkachenko、Oleg V. Zaremba
    DOI:10.1016/j.bmc.2010.05.051
    日期:2010.7
    A number of 3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidines were prepared and their 5-HT6 receptor binding affinity and ability to inhibit the functional cellular responses to serotonin were evaluated. 3-[(3-Chlorophenyl)sulfonyl]-N-(tetrahydrofuran-2-ylmethyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine 25,26} appeared to be the most active in a functional assay (IC50 = 29
    制备了许多3-(苯磺酰基)噻吩并[2,3- e ] [1,2,3]三唑并[1,5- a ]嘧啶,它们与5-HT 6受体的结合亲和力和抑制细胞功能的能力评估对5-羟色胺的反应。3-[(3-氯苯基)磺酰基] -N-(四氢呋喃-2-基甲基)噻吩并[2,3- e ] [1,2,3]三唑并[1,5 - a ]嘧啶-5-胺2 5,26 }似乎是最活跃的在功能测定法(IC 50  = 29.0纳米)和3-(苯基磺酰基) - ñ - (2-噻吩甲基)噻吩并[2,3- ë ] [1,2,3]三唑并[1,5- a ]嘧啶-5-胺2 1,28 }表明,在5-HT的最大亲和力6受体放射性配体结合测定法(ķ我 = 1.7纳米)。对5-HT 2A和5-HT 2B受体亲和力的筛选显示3-(苯磺酰基)噻吩并[2,3- e ] [1,2,3]三唑并[1,5- a ]嘧啶是高度选择性的5- HT 6受体配体。
  • [EN] NOVEL COMPOUNDS FOR TREATMENT OF OBESITY<br/>[FR] NOUVEAUX COMPOSES POUR LE TRAITEMENT DE L'OBESITE
    申请人:NOVO NORDISK AS
    公开号:WO2004101505A1
    公开(公告)日:2004-11-25
    Hydroxyl styrene sulfonyl derivatives of formula (I), in which the variables are as defined in the claims, are provided which are useful in the treatment of obesity.
    提供了式(I)的羟基苯乙烯磺酰衍生物,其中变量如权利要求所定义的那样,这些衍生物在肥胖症的治疗中是有用的。
  • [EN] TRIAZOLOTHIENOPYRIMIDINE COMPOUND INHIBITORS OF UREA TRANSPORTERS AND METHODS OF USING INHIBITORS<br/>[FR] COMPOSÉS INHIBITEURS TRIAZOLOTHIÉNOPYRIMIDINES DE TRANSPORTEURS D'URÉE ET PROCÉDÉS D'UTILISATION DES INHIBITEURS
    申请人:UNIV CALIFORNIA
    公开号:WO2013148813A1
    公开(公告)日:2013-10-03
    Provided herein are small molecule triazolothienopyrimidine compounds that inhibit urea transport activity of solute transporters, particularly the UT-B transporter. The compounds described herein are useful for increasing solute clearance in states of fluid overload and for treating refractory edema associated with cardiovascular, renal, and metabolic diseases, disorders, and conditions.
    本文提供了一种小分子三唑并噻吩嘧啶化合物,可抑制溶质转运体的尿素转运活性,尤其是UT-B转运体。本文所描述的化合物可用于增加液体过载状态下的溶质清除,并用于治疗与心血管、肾脏和代谢性疾病、障碍和病况相关的顽固性水肿。
  • Novel compounds for treatment of obesity
    申请人:Tagmose Moller Tina
    公开号:US20060128662A1
    公开(公告)日:2006-06-15
    Novel hydroxyl styrene sulfonyl derivatives of Formula (I) are provided which are useful in the treatment of obesity.
    提供了化学式(I)的新型羟基苯乙烯磺酰衍生物,可用于肥胖症的治疗。
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