General Information of the Compound
| Compound ID |
CP0408609
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| Compound Name |
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-phenylmethoxyacetamide
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| Structure |
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| Formula |
C31H33ClN6O4
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| Molecular Weight |
589.096
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)COCc3ccccc3)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C31H33ClN6O4/c1-37-13-15-38(16-14-37)24-11-12-27(28(18-24)40-2)35-31-33-19-26(32)30(36-31)42-25-10-6-9-23(17-25)34-29(39)21-41-20-22-7-4-3-5-8-22/h3-12,17-19H,13-16,20-21H2,1-2H3,(H,34,39)(H,33,35,36)
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| InChIKey |
RKGSSQYWLOVFPK-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
Protein ID: PT03338, Tyrosine-protein kinase ABL1