General Information of the Compound
| Compound ID |
CP0460778
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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-[4-[3-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-3-oxopropyl]triazol-1-yl]pentanoate
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| Structure |
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| Formula |
C50H59N7O6
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| Molecular Weight |
854.065
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| Canonical SMILES |
COc1ccc2nccc([C@@H](OC(=O)CCCCn3cc(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/C50H59N7O6/c1-5-32-29-55-23-18-34(32)25-45(55)49(39-16-20-51-43-13-11-37(60-3)27-41(39)43)62-47(58)9-7-8-22-57-31-36(53-54-57)10-15-48(59)63-50(46-26-35-19-24-56(46)30-33(35)6-2)40-17-21-52-44-14-12-38(61-4)28-42(40)44/h5-6,11-14,16-17,20-21,27-28,31-35,45-46,49-50H,1-2,7-10,15,18-19,22-26,29-30H2,3-4H3/t32-,33-,34-,35-,45-,46-,49+,50+/m0/s1
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| InChIKey |
MORSRMAWLVLXCR-CKWWQMTDSA-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