General Information of the Compound
| Compound ID |
CP0408612
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| Compound Name |
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]acetamide
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| Structure |
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| Formula |
C24H27ClN6O3
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| Molecular Weight |
482.972
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(C)=O)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C24H27ClN6O3/c1-16(32)27-17-5-4-6-19(13-17)34-23-20(25)15-26-24(29-23)28-21-8-7-18(14-22(21)33-3)31-11-9-30(2)10-12-31/h4-8,13-15H,9-12H2,1-3H3,(H,27,32)(H,26,28,29)
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| InChIKey |
RHYMWMBUICSCMV-UHFFFAOYSA-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
Protein ID: PT03338, Tyrosine-protein kinase ABL1