General Information of the Compound
| Compound ID |
CP0456721
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| Compound Name |
CHEMBL2158495
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| Formula |
C66H50N6O12S4
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| Molecular Weight |
1247.424
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=S)Nc3cccc4ccccc34)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C66H50N6O12S4/c1-81-51-35-41(25-31-49(51)83-59(75)53-19-9-33-87-53)55-65(61(77)78,71-57(73)39-21-27-43(28-22-39)67-63(85)69-47-17-7-13-37-11-3-5-15-45(37)47)56(42-26-32-50(52(36-42)82-2)84-60(76)54-20-10-34-88-54)66(55,62(79)80)72-58(74)40-23-29-44(30-24-40)68-64(86)70-48-18-8-14-38-12-4-6-16-46(38)48/h3-36,55-56H,1-2H3,(H,71,73)(H,72,74)(H,77,78)(H,79,80)(H2,67,69,85)(H2,68,70,86)/t55-,56+,65+,66-
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| InChIKey |
SSWQLTKAQXHTFG-VGDDESQGSA-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