General Information of the Compound
| Compound ID |
CP0413854
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| Compound Name |
CHEMBL2158391
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| Formula |
C44H48N4O12
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| Molecular Weight |
824.884
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| Canonical SMILES |
COc1cccc(c1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2cccc(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C44H48N4O12/c1-41(2,3)59-39(55)45-29-19-15-25(16-20-29)35(49)47-43(37(51)52)33(27-11-9-13-31(23-27)57-7)44(38(53)54,34(43)28-12-10-14-32(24-28)58-8)48-36(50)26-17-21-30(22-18-26)46-40(56)60-42(4,5)6/h9-24,33-34H,1-8H3,(H,45,55)(H,46,56)(H,47,49)(H,48,50)(H,51,52)(H,53,54)/t33-,34+,43+,44-
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| InChIKey |
WPNXWMRQUQBZSP-OIBIMAEHSA-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