General Information of the Compound
| Compound ID |
CP0511869
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| Compound Name |
(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
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| Structure |
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| Formula |
C28H34ClN7O3
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| Molecular Weight |
552.079
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)\C=C\CN(C)C)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C28H34ClN7O3/c1-34(2)12-6-9-26(37)31-20-7-5-8-22(17-20)39-27-23(29)19-30-28(33-27)32-24-11-10-21(18-25(24)38-4)36-15-13-35(3)14-16-36/h5-11,17-19H,12-16H2,1-4H3,(H,31,37)(H,30,32,33)/b9-6+
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| InChIKey |
VNPLPOBHPAWICK-RMKNXTFCSA-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