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 |
LogP | 3.29510 |
---|---|
PSA | 143.67000 |
沸点 | 824.997°C at 760 mmHg |
闪点 | 452.742 °C |
密度 | 1.33 |
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 |
PubChemId | 46930991 |
---|
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.
应用领域
上下游产品信息
化学品安全说明书(MSDS)
储运特性