General Information of the Compound
| Compound ID |
CP0545158
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| Compound Name |
N-[(E)-3-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]prop-2-enyl]-2-methoxyacetamide
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| Structure |
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| Formula |
C28H24N8O3
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| Molecular Weight |
520.553
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| Canonical SMILES |
COCC(=O)NC\C=C\c1ccc2ncc(C#N)c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
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| InChI |
InChI=1S/C28H24N8O3/c1-18-10-21(6-8-24(18)39-27-12-25-35-33-17-36(25)16-32-27)34-28-20(13-29)14-31-23-7-5-19(11-22(23)28)4-3-9-30-26(37)15-38-2/h3-8,10-12,14,16-17H,9,15H2,1-2H3,(H,30,37)(H,31,34)/b4-3+
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| InChIKey |
WJQWKJBNZMOEBF-ONEGZZNKSA-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