General Information of the Compound
| Compound ID |
CP0571685
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| Compound Name |
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[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 |
C27H35FN6O3S
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| Molecular Weight |
542.681
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| Canonical SMILES |
CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(n3)N3CC[C@@H](O)[C@@](C)(F)C3)cc12
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| InChI |
InChI=1S/C27H35FN6O3S/c1-17(2)19-5-6-22(34-13-18(14-34)15-38(4,36)37)21-12-30-25(11-20(19)21)31-24-7-9-29-26(32-24)33-10-8-23(35)27(3,28)16-33/h5-7,9,11-12,17-18,23,35H,8,10,13-16H2,1-4H3,(H,29,30,31,32)/t23-,27+/m1/s1
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| InChIKey |
LFHIIRYLQNMSCR-KCWPFWIISA-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