General Information of the Compound
| Compound ID |
CP0440322
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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-(dimethylamino)phenyl]prop-2-enamide
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| Structure |
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| Formula |
C34H35ClN8O3
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| Molecular Weight |
639.16
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=C\c3ccc(cc3)N(C)C)\C#N)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C34H35ClN8O3/c1-41(2)26-10-8-23(9-11-26)18-24(21-36)32(44)38-25-6-5-7-28(19-25)46-33-29(35)22-37-34(40-33)39-30-13-12-27(20-31(30)45-4)43-16-14-42(3)15-17-43/h5-13,18-20,22H,14-17H2,1-4H3,(H,38,44)(H,37,39,40)/b24-18+
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| InChIKey |
BMARUILMGFIKGU-HKOYGPOVSA-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