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  2. 915087-33-1
Introduction
恩杂鲁胺( enzalutamide) 化合物化学式为4-[3-[4-氰基-3-(三氟甲基)苯基]-5,5-二甲基-4-氧代-2-硫酮-1-咪唑烷基]-2-氟-N-甲基苯甲酰胺,其临床药物是由Medivation 公司和安斯泰来( Astellas) 公司合作开发,于2012年8 月31 日经美国食品药品管理局( FDA) 批准用于治疗已扩散或复发的晚期男性去势耐受前列腺癌( castration-resistant prostate cancer) ,商品名为Xtandi
,该药为口服制剂。恩杂鲁胺(MDV 3100)是雄激素受体拮抗剂,其阻断雄激素结合雄激素受体并防止配体 - 受体复合物的核移位和共激活剂募集。 MDV 3100也已显示诱导肿瘤细胞凋亡,并且没有激动剂活性。 MDV 3100是用于治疗去势抵抗性前列腺癌的候选者。
Names and Identifiers
  • Enzalutamide(MDV-3100)
  • [14C]-Enzalutamide
  • N-methyl-4-[3-(4-cyano-3-trifluoromethylphenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl]-2-fluorobenzamide
  • 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide
  • Enzalutamide
  • MDV 3100
  • 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
  • Enzalutamide (MDV3100)
  • Enzalutamide(MDV3100,Xtandi®)
  • MDV-3100
  • UNII-93T0T9GKNU
  • XTANDI
  • 4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methylbenzamide (ACI)
  • S-Enzalutamide
  • Xtandi
  • MDL:MFCD14155804
  • InChIKey:WXCXUHSOUPDCQV-UHFFFAOYSA-N
  • Inchi:1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
  • SMILES:N#CC1C(C(F)(F)F)=CC(N2C(=S)N(C3C=C(F)C(C(NC)=O)=CC=3)C(C)(C)C2=O)=CC=1
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 464.4g/mol
  • Surface Charge: 0
  • XLogP3: 3.6
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Rotatable Bond Count: 3
  • Exact Mass: 464.09301g/mol
  • Monoisotopic Mass: 464.09301g/mol
  • Topological Polar Surface Area: 109Ų
  • Heavy Atom Count: 32
  • Complexity: 839
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1

Experimental Properties

  • LogP: 4.51338
  • PSA: 108.53000
  • 密度: 1.49
Security Information
  • 危害声明:H302
  • 警示性声明:P280-P305+P351+P338
  • 储存条件:Powder -20°C 3 years   4°C 2 years In solvent -80°C 6 months   -20°C 1 month
  • 信号词:Warning
Customs Data
  • 海关编码:2933990090
  • 海关数据:

    中国海关编码:

    2933990090

    概述:

    2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

    申报要素:

    品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Solvents: Tetrahydrofuran ,  Water ;  40 min, -10 °C; -10 °C → 3 °C; 22 h, -8 °C
1.2 Solvents: Ethanol
Reference
An improved and practical route for the synthesis of enzalutamide and potential impurities study
Zhou, Ai-Nan; et al, Chinese Chemical Letters, 2017, 28(2), 426-430
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