General Information of the Compound
| Compound ID |
CP0397462
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| Compound Name |
CHEMBL2158422
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| Formula |
C48H40N4O14S2
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| Molecular Weight |
960.996
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(C)=O)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(C)=O)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C48H40N4O14S2/c1-25(53)49-31-15-9-27(10-16-31)41(55)51-47(45(59)60)39(29-13-19-33(35(23-29)63-3)65-43(57)37-7-5-21-67-37)48(46(61)62,52-42(56)28-11-17-32(18-12-28)50-26(2)54)40(47)30-14-20-34(36(24-30)64-4)66-44(58)38-8-6-22-68-38/h5-24,39-40H,1-4H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,59,60)(H,61,62)/t39-,40+,47+,48-
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| InChIKey |
XATBHNIUXBBFGH-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