General Information of the Compound
| Compound ID |
CP0445297
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| Compound Name |
CHEMBL2158500
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| Formula |
C48H40N4O16S2
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| Molecular Weight |
992.994
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)CO)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)CO)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C48H40N4O16S2/c1-65-33-21-27(11-17-31(33)67-43(59)35-5-3-19-69-35)39-47(45(61)62,51-41(57)25-7-13-29(14-8-25)49-37(55)23-53)40(28-12-18-32(34(22-28)66-2)68-44(60)36-6-4-20-70-36)48(39,46(63)64)52-42(58)26-9-15-30(16-10-26)50-38(56)24-54/h3-22,39-40,53-54H,23-24H2,1-2H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,61,62)(H,63,64)/t39-,40+,47+,48-
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| InChIKey |
JWUZFGLIAHCNRZ-ZWYVMCSLSA-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