General Information of the Compound
| Compound ID |
CP0546823
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| Compound Name |
(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol
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| Formula |
C24H31FN8O
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| Molecular Weight |
466.565
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| Canonical SMILES |
CC(C)c1nnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(n3)N3CC[C@@H](O)[C@@](C)(F)C3)cc12
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| InChI |
InChI=1S/C24H31FN8O/c1-14(2)21-16-11-20(27-12-17(16)22(31-30-21)33-10-6-15(33)3)28-19-5-8-26-23(29-19)32-9-7-18(34)24(4,25)13-32/h5,8,11-12,14-15,18,34H,6-7,9-10,13H2,1-4H3,(H,26,27,28,29)/t15-,18-,24+/m1/s1
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| InChIKey |
IPDHOLSNSRKAHB-RGNVDHMSSA-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