General Information of the Compound
| Compound ID |
CP0466006
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| Compound Name |
N-[3-[(E)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]prop-2-enoyl]phenyl]quinoline-2-carboxamide
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| Structure |
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| Formula |
C38H35N3O5
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| Molecular Weight |
613.714
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| Canonical SMILES |
COc1cc2CCN(CCOc3ccc(\C=C\C(=O)c4cccc(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C38H35N3O5/c1-44-36-23-28-18-19-41(25-30(28)24-37(36)45-2)20-21-46-32-14-10-26(11-15-32)12-17-35(42)29-7-5-8-31(22-29)39-38(43)34-16-13-27-6-3-4-9-33(27)40-34/h3-17,22-24H,18-21,25H2,1-2H3,(H,39,43)/b17-12+
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| InChIKey |
WKCMAWJYSMJWFC-SFQUDFHCSA-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