General Information of the Compound
| Compound ID |
CP0397461
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| Compound Name |
CHEMBL2158493
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| Formula |
C60H48N4O14S2
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| Molecular Weight |
1113.192
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C60H48N4O14S2/c1-75-45-33-39(21-27-43(45)77-55(69)47-15-9-29-79-47)51-59(57(71)72,63-53(67)37-17-23-41(24-18-37)61-49(65)31-35-11-5-3-6-12-35)52(40-22-28-44(46(34-40)76-2)78-56(70)48-16-10-30-80-48)60(51,58(73)74)64-54(68)38-19-25-42(26-20-38)62-50(66)32-36-13-7-4-8-14-36/h3-30,33-34,51-52H,31-32H2,1-2H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)(H,71,72)(H,73,74)/t51-,52+,59+,60-
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| InChIKey |
JBUZWSWSWLSKAY-NFVZYFHGSA-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