General Information of the Compound
| Compound ID |
CP0568877
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| Compound Name |
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
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| Structure |
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| Formula |
C27H36FN7O3S
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| Molecular Weight |
557.696
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| Canonical SMILES |
CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(n3)N3CC[C@@H](O)[C@@](C)(F)C3)cc12
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| InChI |
InChI=1S/C27H36FN7O3S/c1-16(2)20-11-31-25(35-13-18(17(35)3)14-39(5,37)38)21-12-30-24(10-19(20)21)32-23-6-8-29-26(33-23)34-9-7-22(36)27(4,28)15-34/h6,8,10-12,16-18,22,36H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,18-,22-,27+/m1/s1
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| InChIKey |
DBTXTRWBTMBPLO-INNPVCQVSA-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