General Information of the Compound
| Compound ID |
CP0530498
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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-pyridin-4-ylprop-2-enamide
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| Structure |
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| Formula |
C31H29ClN8O3
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| Molecular Weight |
597.079
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=C\c3ccncc3)\C#N)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C31H29ClN8O3/c1-39-12-14-40(15-13-39)24-6-7-27(28(18-24)42-2)37-31-35-20-26(32)30(38-31)43-25-5-3-4-23(17-25)36-29(41)22(19-33)16-21-8-10-34-11-9-21/h3-11,16-18,20H,12-15H2,1-2H3,(H,36,41)(H,35,37,38)/b22-16+
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| InChIKey |
KKHTVOVHPASEPI-CJLVFECKSA-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