General Information of the Compound
| Compound ID |
CP0445491
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| Compound Name |
(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide
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| Structure |
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| Formula |
C32H29ClN8O5
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| Molecular Weight |
641.088
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=C\c3cccc(c3)[N+]([O-])=O)\C#N)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C32H29ClN8O5/c1-39-11-13-40(14-12-39)24-9-10-28(29(18-24)45-2)37-32-35-20-27(33)31(38-32)46-26-8-4-6-23(17-26)36-30(42)22(19-34)15-21-5-3-7-25(16-21)41(43)44/h3-10,15-18,20H,11-14H2,1-2H3,(H,36,42)(H,35,37,38)/b22-15+
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| InChIKey |
UXWPCCYXUMMLAK-PXLXIMEGSA-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