General Information of the Compound
| Compound ID |
CP0397441
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| Compound Name |
CHEMBL2158417
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| Formula |
C56H56N4O16S2
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| Molecular Weight |
1105.21
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| Canonical SMILES |
COC(=O)[C@@]1(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)[C@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1)C(=O)OC
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| InChI |
InChI=1S/C56H56N4O16S2/c1-53(2,3)75-51(67)57-35-21-15-31(16-22-35)45(61)59-55(49(65)71-9)43(33-19-25-37(39(29-33)69-7)73-47(63)41-13-11-27-77-41)56(50(66)72-10,60-46(62)32-17-23-36(24-18-32)58-52(68)76-54(4,5)6)44(55)34-20-26-38(40(30-34)70-8)74-48(64)42-14-12-28-78-42/h11-30,43-44H,1-10H3,(H,57,67)(H,58,68)(H,59,61)(H,60,62)/t43-,44+,55+,56-
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| InChIKey |
NCGMARZRNGELAT-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