2134675-36-6 ((Ziftomenib)

CAS号:
2134675-36-6
英文名称:
Ziftomenib
分子式:
C33H42F3N9O2S2
分子量:
717.870893955231
简介:
Ziftomenib (KO-539) 是一种具有口服活性的 menin-MLL 相互作用的抑制剂,具有抗肿瘤活性 (WO2017161028A1, compound 151)。

Ziftomenib(2134675-36-6)名称与标识符

名称

英文别名:
KO539;ziftomenib;4MOD1F4ENC;GTPL11680;compound 151 [US10781218B2];(S)-4-Methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1-(2-(4-(methylsulfonyl)piperazin-1-yl)propyl)-1H-indole-2-carbonitrile;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-;Unii-4mod1F4enc;NSC853767;Ziftomenib (USAN/INN);SCHEMBL20846943;NSC-853767;MS-31220;AKOS040757323;Menin-KMT2A Inhibitor KO 539;G18455;CS-0146342;BGGALFIXXQOTPY-NRFANRHFSA-N;4-methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1-((2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl)indole-2-carbonitrile;2134675-36-6;compound 151 (US10781218B2);Ziftomenib [USAN];Ziftomenib [WHO-DD];EX-A5611;WHO 11651;1H-Indole-2-carbonitrile, 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]-1-[(2S)-2-[4-(methylsulfonyl)-1-piperazinyl]propyl]-;KO 539 [WHO-DD];(7S)-8-(methanesulfonyl)-5,7-dimethyl-1(2)-(methylamino)-1-(2,2,2-trifluoroethyl)-2-aza-1(4)-thieno[2,3-d]pyrimidina-5(5,1)-indola-8(1)-piperazina-3(4,1)-piperidinaoctaphane-5(2)-carbonitrile;CHEMBL5095038;HY-132001;4-Methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]-1-[(2S)-2-[4-(methylsulfonyl)-1-piperazinyl]propyl]-1H-indole-2-carbonitrile;D12419;DA-79103;Menin-MLL Inhibitor KO-539;GLXC-26507;KO-539;ziftomenibum;1H-INDOLE-2-CARBONITRILE, 4-METHYL-5-((4-((2-(METHYLAMINO)-6-(2,2,2-TRIFLUOROETHYL)THIENO(2,3-D)PYRIMIDIN-4-YL)AMINO)-1-PIPERIDINYL)METHYL)-1-((2S)-2-(4-(METHYLSULFONYL)-1-PIPERAZINYL)PROPYL)-;Ko 539;ZIFTOMENIB [INN];Menin-Mixed Lineage Leukemia Protein-Protein Interaction Inhibitor KO 539;4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile;Menin-mll interaction inhibitor KO 539;KO-539;

标识符

InChIKey:
BGGALFIXXQOTPY-NRFANRHFSA-N
Inchi:
1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1
SMILES:
S(C)(N1CCN(CC1)[C@@H](C)CN1C(C#N)=CC2C(C)=C(C=CC1=2)CN1CCC(CC1)NC1=C2C=C(CC(F)(F)F)SC2=NC(NC)=N1)(=O)=O

Ziftomenib(2134675-36-6)物化性质

计算特性

  • 精确分子量 : 717.28549845g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 10
  • 同位素质量 : 717.28549845g/mol
  • 重原子数量 : 49
  • 复杂度 : 1270
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : 5.6
  • 拓扑分子极性表面积 : 159

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