furan-3-yl(piperazin-1-yl)methanone | 885326-62-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 英文名称: furan-3-yl(piperazin-1-yl)methanone
• 英文别名: 4-furoylpiperazine；1-(3-Furoyl)piperazine
• CAS: 885326-62-5
• 化学式: C₉H₁₂N₂O₂
• mdl: MFCD08444714
• 分子量: 180.206
• InChiKey: PQYHMMSELUVQFX-UHFFFAOYSA-N

物化性质

• 沸点：
  320.3±32.0 °C(Predicted)
• 密度：
  1.175±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  45.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  furan-3-yl(piperazin-1-yl)methanone 、 2-(methylthio)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one 以 乙醇 为溶剂， 以10.8%的产率得到2-[4-(Furan-3-carbonyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
  参考文献：
  名称：

  Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design

  摘要：

  1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.

  DOI：

  10.1021/jm3008882

文献信息

• New seco-limonoids from Cipadessa baccifera: Isolation, structure determination, synthesis and their antiproliferative activities
  作者：Bandi Siva、Arramshetti Venkanna、Borra Poornima、Solipeta Divya Reddy、Joel Boustie、Schnell Bastien、Nishant Jain、Pathipati Usha Rani、Katragadda Suresh Babu

  DOI：10.1016/j.fitote.2017.01.003

  日期：2017.3

  A comprehensive reinvestigation of chemical constituents from CHCl3-soluble extract of Cipadessa baccifera led to the isolation of two new limonoids 1, 2 together with six known compounds 3-8. Their structures were established on the basis of extensive analysis of spectroscopic (IR, MS, 2D NMR) data. Further, a series of cipaferen G (3) derivatives were efficiently synthesized utilizing Yamaguchi esterification

  从可降解的Cipadessa baccifera的CHCl3可溶性提取物中进行化学成分的全面再研究，导致分离出两个新的柠檬苦素1、2和六个已知的化合物3-8。它们的结构是在对光谱数据（IR，MS，2D NMR）进行广泛分析的基础上建立的。此外，据报道，利用山口酯化（柠檬酸酯类化合物核的C-3位）有效合成了一系列cipaferen G（3）衍生物（2、4、6-三氯苯甲酰氯，Et3N，THF，DMAP，甲苯）。首次。使用磺基罗丹明B测定法研究了分离物和合成类似物对HeLa，PANC 1，HepG2，SKNSH，MDA-MB-231和IMR32癌细胞的抗增殖活性。在测试的化合物中，13d和13h表现出对IMR32的有效活性，
• Design, synthesis, in silico and biological evaluation of novel 2-(4-(4-substituted piperazin-1-yl)benzylidene)hydrazine carboxamides
  作者：Shikha Kumari、Chandra Bhushan Mishra、Danish Idrees、Amresh Prakash、Rajesh Yadav、Md. Imtaiyaz Hassan、Manisha Tiwari

  DOI：10.1007/s11030-016-9714-7

  日期：2017.2

  A series of novel 2-(4-(4-substituted piperazin-1-yl)benzylidene)hydrazinecarboxamide derivatives has been successfully designed and synthesized to evaluate their potential as carbonic anhydrase (CA) inhibitors. The inhibitory potential of synthesized compounds against human CAI and CAII was evaluated. Compounds 3a–n exhibited \(\hbox IC}_50}\) values between \(1.89-}415.1\,\upmu \hbox M}\) against

  已经成功设计并合成了一系列新型的2-（4-（4-取代的哌嗪-1-基）亚苄基）肼甲酰胺衍生物，以评估其作为碳酸酐酶（CA）抑制剂的潜力。评估了合成化合物对人CAI和CAII的抑制潜力。化合物3A-N显示出\（\ hbox中IC} _ 50} \）之间的值\（1.89 - } 415.1 \，\ upmu \ hbox中M} \）对CAI和\（0.62 - } 66.9 \， \ upmu \ hbox M} \）针对CAII。化合物3g是活性最高的抑制剂，对CAII的\（\ hbox IC} _ 50} \）值为\（0.62 \，\ upmu \ hbox M} \）。化合物3g的分子对接研究带有CAII的化合物显示该化合物非常适合CAII的活性位点，并且与锌离子（\（\ hbox Zn} ^ 2 +} \））以及活性位点上的三个组氨酸残基相互作用。与CAII配合的
• INHIBITORS OF VIRAL REPLICATION
  申请人：Beigelman Leonid

  公开号：US20090099186A1

  公开（公告）日：2009-04-16

  The embodiments provide compounds of the general Formulas I-IV, as well as compositions, including pharmaceutical compositions, comprising a subject compound. The embodiments further provide treatment methods, including methods of treating a hepatitis C virus infection and methods of treating liver fibrosis, the methods generally involving administering to an individual in need thereof an effective amount of a subject compound or composition.

  实施例提供了一般公式I-IV的化合物，以及包括主题化合物的组合物，包括药物组合物。实施例还提供了治疗方法，包括治疗丙型肝炎病毒感染的方法和治疗肝纤维化的方法，这些方法通常涉及向需要的个体施用主题化合物或组合物的有效量。
• Novel aminopyridine derivatives having aurora a selective inhibitory action
  申请人：Ohkubo Mitsuru

  公开号：US20060106029A1

  公开（公告）日：2006-05-18

  The present invention relates to a compound represented by the general formula (I): wherein m 1 and m 2 are 1, 2, or 3; n 1 and n 2 are 0 or 1; i is an integer of any of 1 to m 1 ; j is an integer of 1 to m 2 ; R is aryl, heteroaryl, or cycloalkyl any of which may be substituted; R ai and R ai ′ is hydrogen atom, etc. and R bj and R bj ′ is hydrogen atom, etc.; R c , R d , and R e are hydrogen atom, etc; X 1 is CH, CX 1a , or N; X 2 is CH, N, etc.; X 3 is CH, N, etc.; X 4 is CH or N; Y 1 , Y 2 , and Y 3 are each independently CH or N; Z 1 and Z 2 are each independently CH or N; W is a 5-membered aromatic heterocyclic group such as pyrazolyl, thiazolyl, etc., or a pharmaceutically acceptable salt or ester thereof; a pharmaceutical composition or antitumor agent containing the same; and combinations of the antitumor agent with other antitumor agent(s).

  本发明涉及一种由通式（I）表示的化合物：其中m1和m2为1、2或3；n1和n2为0或1；i为1到m1的任意整数；j为1到m2的任意整数；R为芳基、杂环芳基或环烷基，其中任何一个都可以被取代；Rai和Rai′为氢原子等；Rbj和Rbj′为氢原子等；Rc、Rd和Re为氢原子等；X1为CH、CX1a或N；X2为CH、N等；X3为CH、N等；X4为CH或N；Y1、Y2和Y3分别独立地为CH或N；Z1和Z2分别独立地为CH或N；W为5元芳香杂环基，例如咪唑基、噻唑基等，或其药学上可接受的盐或酯；一种含有该化合物的药物组合物或抗肿瘤剂；以及该抗肿瘤剂与其他抗肿瘤剂的组合。
• Novel Aminopyridine Derivatives Having Aurora a Selective Inhibitory Action
  申请人：Ohkubo Mitsuru

  公开号：US20080027042A1

  公开（公告）日：2008-01-31

  The present invention relates to a compound represented by the general formula (I): wherein m 1 and m 2 are 1, 2, or 3; n 1 and n 2 are 0 or 1; i is an integer of any of 1 to m 1 ; j is an integer of 1 to m 2 ; R is aryl, heteroaryl, or cycloalkyl any of which may be substituted; R ai and R ai ′ is hydrogen atom, etc. and R bj and R bj ′ is hydrogen atom, etc.; R c , R d , and R e are hydrogen atom, etc; X 1 is CH, CX 1a , or N; X 2 is CH, N, etc.; X 3 is CH, N, etc.; X 4 is CH or N; Y 1 , Y 2 , and Y 3 are each independently CH or N; Z 1 and Z 2 are each independently CH or N; W is a 5-membered aromatic heterocyclic group such as pyrazolyl, thiazolyl, etc., or a pharmaceutically acceptable salt or ester thereof; a pharmaceutical composition or antitumor agent containing the same; and combinations of the antitumor agent with other antitumor agent(s).

  本发明涉及一种由通式（I）表示的化合物：其中m1和m2为1、2或3；n1和n2为0或1；i为1到m1的任意整数；j为1到m2的任意整数；R为芳基、杂环芳基或环烷基，其中任何一个都可以被取代；Rai和Rai′为氢原子等；Rbj和Rbj′为氢原子等；Rc、Rd和Re为氢原子等；X1为CH、CX1a或N；X2为CH、N等；X3为CH、N等；X4为CH或N；Y1、Y2和Y3分别独立为CH或N；Z1和Z2分别独立为CH或N；W为5-成员芳香杂环基，例如吡唑基、噻唑基等，或其药学上可接受的盐或酯；以及含有该化合物的药物组合物或抗肿瘤剂；以及与其他抗肿瘤剂的组合使用。