General Information of the Compound
| Compound ID |
CP0546833
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| Compound Name |
(3S,4R)-3-ethyl-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
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| Structure |
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| Formula |
C29H39FN6O3S
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| Molecular Weight |
570.735
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| Canonical SMILES |
CC[C@]1(F)CN(CC[C@H]1O)c1nccc(Nc2cc3c(ccc(N4C[C@H](CS(C)(=O)=O)[C@H]4C)c3cn2)C(C)C)n1
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| InChI |
InChI=1S/C29H39FN6O3S/c1-6-29(30)17-35(12-10-25(29)37)28-31-11-9-26(34-28)33-27-13-22-21(18(2)3)7-8-24(23(22)14-32-27)36-15-20(19(36)4)16-40(5,38)39/h7-9,11,13-14,18-20,25,37H,6,10,12,15-17H2,1-5H3,(H,31,32,33,34)/t19-,20-,25-,29+/m1/s1
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| InChIKey |
AEYPTUROGFRRAO-OSHKRJKKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay