General Information of the Compound
| Compound ID |
CP0462710
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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] 3-[1-[3-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-3-oxopropyl]triazol-4-yl]propanoate
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| Structure |
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| Formula |
C48H55N7O6
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| Molecular Weight |
826.011
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| Canonical SMILES |
COc1ccc2nccc([C@@H](OC(=O)CCc3cn(CCC(=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/C48H55N7O6/c1-5-30-27-53-20-15-32(30)23-43(53)47(37-13-18-49-41-10-8-35(58-3)25-39(37)41)60-45(56)12-7-34-29-55(52-51-34)22-17-46(57)61-48(44-24-33-16-21-54(44)28-31(33)6-2)38-14-19-50-42-11-9-36(59-4)26-40(38)42/h5-6,8-11,13-14,18-19,25-26,29-33,43-44,47-48H,1-2,7,12,15-17,20-24,27-28H2,3-4H3/t30-,31-,32-,33-,43-,44-,47+,48+/m0/s1
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| InChIKey |
PXWRVMJCLMQWGL-GQMBCZITSA-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