General Information of the Compound
| Compound ID |
CP0445503
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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-(4-methylsulfanylphenyl)prop-2-enamide
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| Structure |
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| Formula |
C33H32ClN7O3S
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| Molecular Weight |
642.185
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=C\c3ccc(SC)cc3)\C#N)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C33H32ClN7O3S/c1-40-13-15-41(16-14-40)25-9-12-29(30(19-25)43-2)38-33-36-21-28(34)32(39-33)44-26-6-4-5-24(18-26)37-31(42)23(20-35)17-22-7-10-27(45-3)11-8-22/h4-12,17-19,21H,13-16H2,1-3H3,(H,37,42)(H,36,38,39)/b23-17+
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| InChIKey |
GXSDLXKBKLYVBH-HAVVHWLPSA-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