General Information of the Compound
| Compound ID |
CP0549062
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| Compound Name |
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 5-[1-[5-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-5-oxopentyl]triazol-4-yl]pentanoate
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| Structure |
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| Formula |
C52H63N7O6
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| Molecular Weight |
882.119
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| Canonical SMILES |
COc1ccc2nccc([C@@H](OC(=O)CCCCc3cn(CCCCC(=O)O[C@@H]([C@@H]4C[C@@H]5CCN4C[C@@H]5C=C)c4ccnc5ccc(OC)cc45)nn3)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
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| InChI |
InChI=1S/C52H63N7O6/c1-5-34-31-57-25-20-36(34)27-47(57)51(41-18-22-53-45-16-14-39(62-3)29-43(41)45)64-49(60)12-8-7-11-38-33-59(56-55-38)24-10-9-13-50(61)65-52(48-28-37-21-26-58(48)32-35(37)6-2)42-19-23-54-46-17-15-40(63-4)30-44(42)46/h5-6,14-19,22-23,29-30,33-37,47-48,51-52H,1-2,7-13,20-21,24-28,31-32H2,3-4H3/t34-,35-,36-,37-,47-,48-,51+,52+/m0/s1
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| InChIKey |
HILQHFNEWSVDME-YCMCBJCHSA-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