General Information of the Compound
| Compound ID |
CP0445296
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| Compound Name |
CHEMBL2158401
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| Formula |
C48H54N6O14
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| Molecular Weight |
938.988
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| Canonical SMILES |
COc1cc(ccc1NC(C)=O)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(NC(C)=O)c(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/C48H54N6O14/c1-25(55)49-33-21-15-29(23-35(33)65-9)37-47(41(59)60,53-39(57)27-11-17-31(18-12-27)51-43(63)67-45(3,4)5)38(30-16-22-34(50-26(2)56)36(24-30)66-10)48(37,42(61)62)54-40(58)28-13-19-32(20-14-28)52-44(64)68-46(6,7)8/h11-24,37-38H,1-10H3,(H,49,55)(H,50,56)(H,51,63)(H,52,64)(H,53,57)(H,54,58)(H,59,60)(H,61,62)/t37-,38+,47+,48-
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| InChIKey |
ZGKVMENQUUSSGK-WSURUOAESA-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