1847461-43-1 (Mobocertinib,Mobocertinib)

CAS号:
1847461-43-1
中文名称:
Mobocertinib
英文名称:
Mobocertinib
分子式:
C32H39N7O4
分子量:
585.6966
简介:
Mobocertinib (TAK-788) 是一种口服有效并且不可逆的 EGFR/HER2 抑制剂。Mobocertinib 能选择性地 (相较于野生型 EGFR) 抑制含有 EGFRex20ins 的致癌突变体。Mobocertinib 可用于 NSCLC 的研究。

Mobocertinib(1847461-43-1)名称与标识符

名称

中文别名:
莫博替尼;TAK788莫博替尼;莫泊替尼碱基,TAK788;
英文别名:
Mobocertinib;mobocertinib (proposed INN);TAK788;39HBQ4A67L;GTPL10468;BDBM368374;US10227342, Example 10;example 94 [WO2015195228A1];propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate;AP32788;Isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate;1-Methylethyl 2-[[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-4-(1-methyl-1H-indo;AKOS040759315;CS-0114256;Mobocertinib(TAK-788);AC-36436;XYC46143;MOBOCERTINIB [WHO-DD];CHEMBL4650319;MFCD32669806;EX-A3392;TAK-788;AP-32788;Exkivity;TAK 788;SY274296;Mobocertinib (USAN/INN);NSC-825519;propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate;MS-30474;Mobocertinib [USAN];HY-135815;1-Methylethyl 2-[[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-4-(1-methyl-1H-indol-3-yl)-5-pyrimidinecarboxylate;DA-55589;AT30193;EGFR/HER2 Inhibitor TAK-788;AP 32788;NSC825519;Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate;TAK-788;AP32788;s6813;Mobocertinib [INN];Mobocertinib(TAK-788)?;Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate;DTXSID201336749;1847461-43-1;D12001;Mobocertinib (TAK788);BCP31045;Mobocertinib [USAN:INN];5-Pyrimidinecarboxylic acid, 2-((4-((2-(dimethylamino)ethyl)methylamino)-2-methoxy-5-((1-oxo-2-propen-1-yl)amino)phenyl)amino)-4-(1-methyl-1H-indol-3-yl)-, 1-methylethyl ester;SCHEMBL17373133;isopropyl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate;D81621;UNII-39HBQ4A67L;example 94 (WO2015195228A1);TAK-788;TAK 788; TAK788; AP32788; AP-32788; AP 32788;WHO 11183;

标识符

MDL:
MFCD32669806
InChIKey:
AZSRSNUQCUDCGG-UHFFFAOYSA-N
Inchi:
1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
SMILES:
O(C([H])([H])[H])C1C([H])=C(C(=C([H])C=1N([H])C1=NC([H])=C(C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])C(C2=C([H])N(C([H])([H])[H])C3=C([H])C([H])=C([H])C([H])=C23)=N1)N([H])C(C([H])=C([H])[H])=O)N(C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]

Mobocertinib(1847461-43-1)物化性质

实验特性

  • 溶解度 : 152mg/mL @ pH 1.0; >17.6 mg/mL @ pH 6.8

计算特性

  • 精确分子量 : 585.30635275 g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 13
  • 同位素质量 : 585.30635275 g/mol
  • 重原子数量 : 43
  • 复杂度 : 935
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 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) : 4.4
  • 拓扑分子极性表面积 : 114
  • 分子量 : 585.7