General Information of the Compound
| Compound ID |
CP0452212
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| Compound Name |
CHEMBL2158404
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| Formula |
C56H56N4O16S2
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| Molecular Weight |
1105.21
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| Canonical SMILES |
CCOc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OCC)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/C56H56N4O16S2/c1-9-71-39-29-33(19-25-37(39)73-47(63)41-13-11-27-77-41)43-55(49(65)66,59-45(61)31-15-21-35(22-16-31)57-51(69)75-53(3,4)5)44(34-20-26-38(40(30-34)72-10-2)74-48(64)42-14-12-28-78-42)56(43,50(67)68)60-46(62)32-17-23-36(24-18-32)58-52(70)76-54(6,7)8/h11-30,43-44H,9-10H2,1-8H3,(H,57,69)(H,58,70)(H,59,61)(H,60,62)(H,65,66)(H,67,68)/t43-,44+,55+,56-
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| InChIKey |
QAXRBIJFZOUICE-FVWVOGBMSA-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