1936422-33-1 ((GNE-781)

结构式:
CAS号:
1936422-33-1
英文名称:
GNE-781
分子式:
C27H33F2N7O2
分子量:
525.593432188034
简介:
GNE-781 是一种有效的,具有口服活性的选择性 CBP 抑制剂,在 TR-FRET 实验中 IC50 为 0.94 nM。GNE-781 还抑制 BRET 和 BRD4 (1),IC50 分别为 6.2 nM 和 5100 nM。GNE-781 在 MOLM-16 AML 异种移植模型中显示抗肿瘤活性。

GNE-781(1936422-33-1)名称与标识符

名称

英文别名:
3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide;9U4;3-[7-(Difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;GNE-781;GNE-781?;pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-;3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-1-yl]-N-methyl-1-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide;3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide;3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide;dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-;EX-A8317;3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-tetrahydropyran-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;HY-108696;CHEMBL4097025;GNE 781; GNE781;BCP29560;BG166815;3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4- dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H- pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3- c]pyridine-5-carboxamide;GNE 781;CQCWHSDMJBAGDC-UHFFFAOYSA-N;DA-53658;1936422-33-1;SCHEMBL21240874;CS-0030034;MS-29733;c]pyridine-5-carboxamide;BDBM50269847;3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide;AKOS040741802;3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-;AT24127;

标识符

InChIKey:
CQCWHSDMJBAGDC-UHFFFAOYSA-N
Inchi:
1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
SMILES:
FC(C1C(C2C=NN(C)C=2)=CC2CCCN(C=2C=1)C1C2CN(C(NC)=O)CCC=2N(C2CCOCC2)N=1)F

GNE-781(1936422-33-1)物化性质

计算特性

  • 精确分子量 : 525.26637965g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 4
  • 同位素质量 : 525.26637965g/mol
  • 重原子数量 : 38
  • 复杂度 : 833
  • 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) : 2.7
  • 拓扑分子极性表面积 : 80.4