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格佐匹韦中间体5 | 1206524-85-7

格佐匹韦中间体5
(18R,24S)-24-Tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
1206524-85-7
C29H38N4O7
554.6346
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:格佐匹韦中间体5结构式
46930991
名称和标识符
MDL MFCD22741510
InChIKey IVROMYPOGKZNLP-XGNYVMHESA-N
Inchi 1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18?,22?,23?,24-/m1/s1
SMILES O1C(N([H])[C@]([H])(C(N2C([H])([H])C([H])(C([H])([H])C2([H])C(=O)O[H])OC2C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C13[H])=NC1C([H])=C([H])C(=C([H])C=1N=2)OC([H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O
别名信息
- 中文别名 -
  • MK-5172 中间体
  • 格佐匹韦中间体5
- 英文别名 -
  • mk-5172
  • (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-car
  • MK5172
  • MK-5172 Intermediate 2
  • UNII-RU4QU6O6X6
  • (1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid
  • MK5172 intermidiate
  • BCP02031
  • (18R,24S)-24-Tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.0
  • 5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa(18,19)(1,10,3,6)dioxadiazacyclononadecino(11,12-b)quinoxaline-8-carboxylic acid, (1aR,5S,8S,10R,22aR)-
  • RU4QU6O6X6
  • 8H-7,10-Methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylicacid,5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-,(1aR,5S,8S,10R,22aR)-
  • DTXSID20152954
  • (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid
  • Q27288294
  • 8H-7,10-Methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid, 5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-, (1aR,5S,8S,10R,22aR)-
  • 1206524-85-7
  • IVROMYPOGKZNLP-FDOFPDFBSA-N
  • (1ar,5S,8S,10R,22ar)-5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa(18,19)(1,10,3,6)dioxadiazacyclononadecino(11,12-b)quinoxaline-8-carboxylic acid
  • (1aR,5S,8S,10R22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid
  • (1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
  • CS-M2339
  • SCHEMBL2174641
  • AKOS025396422
  • (1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.0{3,12.0{5,10.0{18,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
  • 8H-7,10-Methanocyclopropa(18,19)(1,10,3,6)dioxadiazacyclononadecino(11,12-b)quinoxaline-8-carboxylic acid, 5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-, (1aR,5S,8S,10R,22aR)-
物化性质
实验特性
LogP 3.29510
PSA 143.67000
沸点 824.997°C at 760 mmHg
闪点 452.742 °C
密度 1.33
计算特性
精确分子量 554.27400
氢键供体数量 2
氢键受体数量 9
可旋转化学键数量 3
同位素质量 554.274
重原子数量 40
复杂度 942
同位素原子数量 0
确定原子立构中心数量 5
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 4.6
拓扑分子极性表面积 140
相关文献
  • 1. Highlights from ASMC'13 – Advances in Synthetic and Medicinal Chemistry – May 5–8 2013, Moscow, Russia
    Edmond Differding Med. Chem. Commun. 2013 4 1138
  • 2. Medicinal chemistry strategies for discovering antivirals effective against drug-resistant viruses
    Yue Ma,Estrella Frutos-Beltrán,Dongwei Kang,Christophe Pannecouque,Erik De Clercq,Luis Menéndez-Arias,Xinyong Liu,Peng Zhan Chem. Soc. Rev. 2021 50 4514
专业数据库参考
PubChemId 46930991
化合物详情(旧版)

SMILES

COC1=CC2=C(C=C1)N=C3C(=N2)O[C@H]4CN(C(=O)[C@@H](NC(=O)O[C@H]5[C@H](CCCCC3)C5)C(C)(C)C)[C@H](C(O)=O)C4

物理化学性质

Storage: -20℃ 2 yearsPurity: >99%

产品用途

MK-5172 is a novel NS3/4, a protease inhibitor for chronic HCV infection (Enzyme Ki for genotype1b, 2a, 2b and 3a at <0.02, 0.15, 0.02 and 0.7 nM, respectively). This agent has an attractive preclinical profile including high potency in vitro, significant liver exposure upon oral dosing, and potent inhibitory activity against viral variants that are resistant to other protease inhibitors in development. MK-5172 has also demonstrated anti-viral efficacy in a chimpanzee model of chronic HCV infection.

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产品用途
MK-5172 is a novel NS3/4, a protease inhibitor for chronic HCV infection (Enzyme Ki for genotype1b, 2a, 2b and 3a at <0.02, 0.15, 0.02 and 0.7 nM, respectively). This agent has an attractive preclinical profile including high potency in vitro, significant liver exposure upon oral dosing, and potent inhibitory activity against viral variants that are resistant to other protease inhibitors in development. MK-5172 has also demonstrated anti-viral efficacy in a chimpanzee model of chronic HCV infection.
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