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中文别名 6-溴-4-(二甲氧甲基)-5-羟基-1-甲基-2-(苯硫甲基)-1-吲哚-3-羧酸乙酯; 6-溴-5-羟基-1-甲基-4-((二甲基氨基)甲基)-2-(苯基硫甲基)-1H-吲哚-3-甲酸乙酯; 6-溴-4-(二甲氨甲基)-5-羟基-1-甲基-2-(苯硫甲基)-1H-吲哚-3
英文别名 1-methyl-2-phenylthiomethyl-3-carbethoxy-4-dimethylaminomethyl-5-oxy-6-bromoindole; 1-methyl-2-phenylthiomethyl-3-ethoxycarbonyl-4-dimethylaminomethyl-5-hydroxy-6-bromindole; Arbidol; 6-bromo-5-hydroxy-4-dimethylaminomethyl-1-methyl-2-phenylthiomethylindole-3-carboxylic acid ethyl ester; HMS589B06;
CAS号 131707-25-0
SMILES
Inchi OMZHXQXQJGCSKN-UHFFFAOYSA-N
InchiKey
分子式 Molecular Weight C22H25BrN2O3S
分子量 Formula 531.89
闪点 FP 311.695 °C
熔点 Melting point
沸点 Boiling point 591.776 °C at 760 mmHg
物理属性 Physical property White to off-white crystalline powder
密度 Density 1.375 g/cm3
蒸汽压 Vapor Pressure 0.0±1.7 mmHg at 25°C
溶解度Solubility
化学性质Characters White to off-white crystalline powder
储藏条件 Storage conditions 0 - 4 ℃ for short term (days to weeks), or -20 C for long term (months).
分子式:C22H25BrN2O3S
分子量:531.89
密度:1.37克/立方厘米
闪点:311.7°C
折射率:1.619
CAS注册号:131707-25-0
蒸发焓:91.52 kJ / mol
沸点:591.8°C在760 mmHg
蒸气压:25°C时1.34E-14 mmHg
IUPAC:6-溴-4-(二甲基氨基甲基)-5-羟基-1-甲基-2-(苯基硫烷基甲基)吲哚-3-羧酸乙酯
同义词:乙基6-溴-4-((二甲基氨基)甲基)-5-羟基-1-甲基。 ; 阿比多尔; 6-溴-5-羟基-1-甲基-4-((二甲氨基)甲基)-2-[((苯硫基)甲基] -1H-吲哚-3-羧酸乙酯; 中间体:盐酸阿比多尔
以下是Arbidol(CAS NO.131707-25-0)的分子结构:
产品说明 阿朵比尔英文名是mifenovir,也称为arbidol,是一种在俄罗斯和中国用于流感感染的抗病毒治疗。
IntroductionUmifenovir, also known as arbidol, is an antiviral treatment used in Russia and Chinafor influenza infection. Since 2005 it has been the number one best-selling over-the-counter drug in Russia. Umifen
Application1
Application2
Application3
Umifenovir,也称为arbidol,是一种在俄罗斯和中国用于流感感染的抗病毒治疗。 自2005年以来,它一直是俄罗斯最畅销的非处方药。 Umifenovir抑制膜融合。 Umifenovir可以防止病毒与目标宿主细胞之间的接触。 病毒衣壳和靶细胞的细胞膜之间的融合被抑制。 这可以防止病毒进入靶细胞,从而保护其免受感染。
警示图
危险性 NA
危险性警示 NA
安全声明 NA
安全防护 NA
备注 NA
对数辛醇-水分配系数(SRC):
    Log Kow(KOWWIN v1.67估计)= 5.40
 沸点,熔点,蒸气压估算值(MPBPWIN v1.42):
    沸点(摄氏度):561.31(适应斯坦&布朗方法)
    熔点(摄氏度):241.24(平均或加权MP)
    VP(mm Hg,25摄氏度):3.26E-013(改良颗粒法)
    过冷液体VP:7.12E-011 mm Hg(25℃,Mod-Grain方法)
 Log Kow(WSKOW v1.41)中的水溶性估算:
    25摄氏度时的水溶性(mg / L):0.9452
       使用的日志Kow:5.40(估计)
       使用不熔化的pt方程
 碎片中的水溶胶估算值:
    Wat Sol(v1.01 est)= 3.5999 mg / L

亨利法则常数(25摄氏度)[HENRYWIN v3.10]:
   键合方法:8.63E-018 atm-m3 / mole
   分组方法:不完整
 亨利斯LC [使用EPI值估算的VP / WSol]:2.167E-013 atm-m3 / mole

对数辛醇-空气分配系数(25摄氏度)[KOAWIN v1.10]:
  使用的日志知识点:5.40(KowWin est)
  所使用的Log Kaw:-15.452(HenryWin est)
      Log Koa(KOAWIN v1.10估计):20.852
      Log Koa(实验数据库):无

快速生物降解的可能性(BIOWIN v4.10):
   Biowin1(线性模型):0.6227
   Biowin2(非线性模型):0.2923

 专家调查生物降解结果:
   Biowin3(最高调查模型):1.9719(月)
   Biowin4(主要调查模型):2.9910(周)
 MITI生物降解的可能性:
   Biowin5(MITI线性模型):-0.2293
   Biowin6(MITI非线性模型):0.0013
 厌氧生物降解的可能性:
   Biowin7(厌氧线性模型):-0.6476
 现成的生物降解性预测:否

碳氢化合物生物降解(BioHCwin v1.01):
    结构与当前的估算方法不兼容!

 吸附到气溶胶中(12月25日)[AEROWIN v1.00]:
  蒸气压(液体/过冷):9.49E-009 Pa(7.12E-011 mm Hg)
  Log Koa(Koawin est):20.852
   Kp(颗粒/气体分配系数(m3 / ug)):
       麦凯型号:316
       辛醇/空气(Koa)型号:1.75E + 008
   吸附到空气传播颗粒(phi)上的馏分:
       Junge-Pankow模型:1
       麦凯模型:1
       辛醇/空气(Koa)型号:1

 大气氧化(25摄氏度)[AopWin v1.92]:
   羟基自由基反应:
      总体OH速率常数= 282.6212 E-12 cm3 /分子-秒
      半衰期= 0.038天(每天12小时; 1.5E6 OH / cm3)
      半条命= 27.249分钟
   臭氧反应:
      没有臭氧反应估计
   与硝酸根的反应可能很重要!
   吸附到空气传播颗粒(phi)上的馏分:1(Junge,Mackay)
    注意:吸附的部分可能抗大气氧化

 土壤吸附系数(PCKOCWIN v1.66):
      Koc:2.012E + 006
      Log Koc:6.304

 碱/酸催化水解(25℃)[HYDROWIN v1.67]:
  pH> 8在25摄氏度时的总Kb:3.776E-002 L / mol-sec
  pH 8下的Kb半衰期:212.462天
  pH 7时的Kb半衰期:5.817年

 Log Kow(BCFWIN v2.17)中的生物蓄积估计:
   来自基于回归的方法的对数BCF = 3.458(BCF = 2872)
       使用的日志Kow:5.40(估计)

 水挥发:
    亨利LC:8.63E-018 atm-m3 /摩尔(通过Bond SAR方法估算)
    来自Model River的半条命:1.482E + 014小时(6.176E + 012天)
    莫德湖的半条命:1.617E + 015小时(6.738E + 013天)

 去除废水处理:
    总清除率:86.88%
    总生物降解率:0.74%
    污泥总吸附量:86.15%
    总计:0.00%
      (使用10000小时的生物P,A,S)

 III级逸度模型:
           大量的半衰期排放
            (百分比)(小时)(公斤/小时)
   空气5.75e-007 0.908 1000
   水4.47 1.44e + 003 1000
   土壤64 2.88e + 003 1000
   沉积物31.5 1.3e + 004 0
     持续时间:4.11e + 003小时
ong JH, Fang ZZ, Zhu LL, Cao YF, Hu CM, Ge GB, Zhao DW. Glucuronidation of the broad-spectrum antiviral drug arbidol by UGT isoforms. J Pharm Pharmacol. 2013 Apr;65(4):521-7. doi: 10.1111/jphp.12
Sun Y, He X, Qiu F, Zhu X, Zhao M, Li-Ling J, Su X, Zhao L. Pharmacokinetics of single and multiple oral doses of arbidol in healthy Chinese volunteers. Int J Clin Pharmacol Ther. 2013 May;51(5):423-3
Liu X, Li H, Bi KS, Chen XH, Cai H, Cai BC. [Identification of metabolites of arbidol by ultra-high performance liquid chromatography tandem mass spectrometry]. Yao Xue Xue Bao. 2012 Nov;47(11):1521-6

1: Galiano V, Villalaín J. The Location of the Protonated and Unprotonated Forms of Arbidol in the Membrane: A Molecular Dynamics Study. J Membr Biol. 2016 Feb 3. [Epub ahead of print] PubMed PMID: 26843065.

2: Pécheur EI, Borisevich V, Halfmann P, Morrey JD, Smee DF, Prichard M, Mire CE, Kawaoka Y, Geisbert TW, Polyak SJ. The Synthetic Antiviral Drug Arbidol Inhibits Globally Prevalent Pathogenic Viruses. J Virol. 2016 Jan 6. pii: JVI.02077-15. [Epub ahead of print] PubMed PMID: 26739045.

3: Surov AO, Manin AN, Churakov AV, Perlovich GL. New Solid Forms of the Antiviral Drug Arbidol: Crystal Structures, Thermodynamic Stability, and Solubility. Mol Pharm. 2015 Nov 2;12(11):4154-65. doi: 10.1021/acs.molpharmaceut.5b00629. Epub 2015 Oct 19. PubMed PMID: 26479207.

4: Kiselev OI, Maleev VV, Deeva ÉG, Leneva IA, Sel'kova EP, Osipova EA, Obukhov AA, Nadorov SA, Kulikova EV. [Clinical efficacy of arbidol (umifenovir) in the therapy of influenza in adults: preliminary results of the multicenter double-blind randomized placebo-controlled study ARBITR]. Ter Arkh. 2015;87(1):88-96. Russian. PubMed PMID: 25823275.

5: Di Mola A, Peduto A, La Gatta A, Delang L, Pastorino B, Neyts J, Leyssen P, de Rosa M, Filosa R. Structure-activity relationship study of arbidol derivatives as inhibitors of chikungunya virus replication. Bioorg Med Chem. 2014 Nov 1;22(21):6014-25. doi: 10.1016/j.bmc.2014.09.013. Epub 2014 Sep 16. PubMed PMID: 25282648.

6: Perfetto B, Filosa R, De Gregorio V, Peduto A, La Gatta A, de Caprariis P, Tufano MA, Donnarumma G. In vitro antiviral and immunomodulatory activity of arbidol and structurally related derivatives in herpes simplex virus type 1-infected human keratinocytes (HaCat). J Med Microbiol. 2014 Nov;63(Pt 11):1474-83. doi: 10.1099/jmm.0.076612-0. Epub 2014 Sep 3. PubMed PMID: 25187601.

7: Oestereich L, Rieger T, Neumann M, Bernreuther C, Lehmann M, Krasemann S, Wurr S, Emmerich P, de Lamballerie X, Ölschläger S, Günther S. Evaluation of antiviral efficacy of ribavirin, arbidol, and T-705 (favipiravir) in a mouse model for Crimean-Congo hemorrhagic fever. PLoS Negl Trop Dis. 2014 May 1;8(5):e2804. doi: 10.1371/journal.pntd.0002804. eCollection 2014 May. PubMed PMID: 24786461; PubMed Central PMCID: PMC4006714.

8: Blaising J, Polyak SJ, Pécheur EI. Arbidol as a broad-spectrum antiviral: an update. Antiviral Res. 2014 Jul;107:84-94. doi: 10.1016/j.antiviral.2014.04.006. Epub 2014 Apr 24. Review. PubMed PMID: 24769245.

9: Liu X, Huang T, Chen JX, Zeng J, Fan XR, Xu-Zhu, Yu ZW, Sun XY, Hong M, Sun HZ. Arbidol exhibits strong inhibition towards UDP-glucuronosyltransferase (UGT) 1A9 and 2B7. Pharmazie. 2013 Dec;68(12):945-50. PubMed PMID: 24400440.

10: Leneva IA, Falynskova IN, Leonova EI, Fedyakina IT, Makhmudova NR, Osipova EA, Lepekha LN, Mikhailova NA, Zverev VV. [Umifenovir (Arbidol) efficacy in experimental mixed viral and bacterial pneumonia of mice]. Antibiot Khimioter. 2014;59(9-10):17-24. Russian. PubMed PMID: 25975111.

11: Nasser ZH, Swaminathan K, Müller P, Downard KM. Inhibition of influenza hemagglutinin with the antiviral inhibitor arbidol using a proteomics based approach and mass spectrometry. Antiviral Res. 2013 Nov;100(2):399-406. doi: 10.1016/j.antiviral.2013.08.021. Epub 2013 Sep 4. PubMed PMID: 24012882.

12: Severina IS, Shchegolev AIu, Medvedev AE. [Potentiation of NO-dependent activation of soluble guanylyl cyclase by 5-nitroisatin and antiviral preparatation arbidol]. Biomed Khim. 2013 May-Jun;59(3):295-304. Russian. PubMed PMID: 23987067.

13: Blaising J, Lévy PL, Polyak SJ, Stanifer M, Boulant S, Pécheur EI. Arbidol inhibits viral entry by interfering with clathrin-dependent trafficking. Antiviral Res. 2013 Oct;100(1):215-9. doi: 10.1016/j.antiviral.2013.08.008. Epub 2013 Aug 25. PubMed PMID: 23981392.

14: Liu Q, Xiong HR, Lu L, Liu YY, Luo F, Hou W, Yang ZQ. Antiviral and anti-inflammatory activity of arbidol hydrochloride in influenza A (H1N1) virus infection. Acta Pharmacol Sin. 2013 Aug;34(8):1075-83. doi: 10.1038/aps.2013.54. Epub 2013 Jun 17. PubMed PMID: 23770981; PubMed Central PMCID: PMC4003028.

15: Song JH, Fang ZZ, Zhu LL, Cao YF, Hu CM, Ge GB, Zhao DW. Glucuronidation of the broad-spectrum antiviral drug arbidol by UGT isoforms. J Pharm Pharmacol. 2013 Apr;65(4):521-7. doi: 10.1111/jphp.12014. Epub 2012 Dec 24. PubMed PMID: 23488780.

16: Sun Y, He X, Qiu F, Zhu X, Zhao M, Li-Ling J, Su X, Zhao L. Pharmacokinetics of single and multiple oral doses of arbidol in healthy Chinese volunteers. Int J Clin Pharmacol Ther. 2013 May;51(5):423-32. doi: 10.5414/CP201843. PubMed PMID: 23391367.

17: Liu X, Li H, Bi KS, Chen XH, Cai H, Cai BC. [Identification of metabolites of arbidol by ultra-high performance liquid chromatography tandem mass spectrometry]. Yao Xue Xue Bao. 2012 Nov;47(11):1521-6. Chinese. PubMed PMID: 23387087.

18: Deng P, Zhong D, Yu K, Zhang Y, Wang T, Chen X. Pharmacokinetics, metabolism, and excretion of the antiviral drug arbidol in humans. Antimicrob Agents Chemother. 2013 Apr;57(4):1743-55. doi: 10.1128/AAC.02282-12. Epub 2013 Jan 28. PubMed PMID: 23357765; PubMed Central PMCID: PMC3623363.

19: Zhang XQ, Dai JP, Cai BQ. [The in-vitro effects of arbidol hydrochloride against 2009 new influenza virus A (H1N1)]. Zhongguo Yi Xue Ke Xue Yuan Xue Bao. 2012 Apr;34(2):126-9. doi: 10.3881/j.issn.1000-503X.2012.02.005. Chinese. PubMed PMID: 22776596.

20: Brooks MJ, Burtseva EI, Ellery PJ, Marsh GA, Lew AM, Slepushkin AN, Crowe SM, Tannock GA. Antiviral activity of arbidol, a broad-spectrum drug for use against respiratory viruses, varies according to test conditions. J Med Virol. 2012 Jan;84(1):170-81. doi: 10.1002/jmv.22234. Epub 2011 Oct 25. PubMed PMID: 22028179.

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