Name: trans-Pralsetinib
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212036870
Cas No:2097132-94-8;2097132-93-7
常用名:trans-Pralsetinib
别名:cis-Pralsetinib, cis-BLU-667
IUPAC:(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
IUPAC:(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
InChI key:GBLBJPZSROAGMF-BATDWUPUSA-N

分子式:C27H32FN9O2
分子量:533.612
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:3.647961
SMILES:CO[C@]1(CC[C@@H](CC1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)N[C@@H](C)c1ccc(nc1)-n1cc(F)cn1 |wU:2.24,5.8,25.28,wD:2.1,(-5.78,3.55,;-4.26,3.81,;-3.27,2.63,;-4.6,1.86,;-4.6,.32,;-3.27,-.45,;-1.94,.32,;-1.94,1.86,;-3.27,-1.99,;-4.6,-2.76,;-4.6,-4.3,;-5.94,-5.07,;-3.27,-5.07,;-1.94,-4.3,;-.6,-5.07,;-.6,-6.61,;-1.85,-7.51,;-1.37,-8.98,;-2.28,-10.22,;.17,-8.98,;.64,-7.51,;-1.94,-2.76,;-2.28,3.81,;-2.81,5.26,;-.76,3.55,;.23,4.73,;-.3,6.17,;1.74,4.46,;2.73,5.64,;4.25,5.37,;4.78,3.92,;3.79,2.74,;2.27,3.01,;6.29,3.66,;6.97,2.27,;8.49,2.49,;9.56,1.38,;8.76,4,;7.4,4.73,)|
SMILES:CO[C@]1(CC[C@@H](CC1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)N[C@@H](C)c1ccc(nc1)-n1cc(F)cn1 |wU:2.24,5.8,25.28,wD:2.1,(-5.78,3.55,;-4.26,3.81,;-3.27,2.63,;-4.6,1.86,;-4.6,.32,;-3.27,-.45,;-1.94,.32,;-1.94,1.86,;-3.27,-1.99,;-4.6,-2.76,;-4.6,-4.3,;-5.94,-5.07,;-3.27,-5.07,;-1.94,-4.3,;-.6,-5.07,;-.6,-6.61,;-1.85,-7.51,;-1.37,-8.98,;-2.28,-10.22,;.17,-8.98,;.64,-7.51,;-1.94,-2.76,;-2.28,3.81,;-2.81,5.26,;-.76,3.55,;.23,4.73,;-.3,6.17,;1.74,4.46,;2.73,5.64,;4.25,5.37,;4.78,3.92,;3.79,2.74,;2.27,3.01,;6.29,3.66,;6.97,2.27,;8.49,2.49,;9.56,1.38,;8.76,4,;7.4,4.73,)|

trans-Pralsetinib (trans-BLU-667) is an inhibitor of rearranged during transfection (RET).

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