General Information of the Compound
| Compound ID |
CP0445298
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| Compound Name |
CHEMBL2158491
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| Formula |
C62H52N4O16S2
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| Molecular Weight |
1173.244
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)COCc3ccccc3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)COCc2ccccc2)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C62H52N4O16S2/c1-77-47-31-41(21-27-45(47)81-57(71)49-15-9-29-83-49)53-61(59(73)74,65-55(69)39-17-23-43(24-18-39)63-51(67)35-79-33-37-11-5-3-6-12-37)54(42-22-28-46(48(32-42)78-2)82-58(72)50-16-10-30-84-50)62(53,60(75)76)66-56(70)40-19-25-44(26-20-40)64-52(68)36-80-34-38-13-7-4-8-14-38/h3-32,53-54H,33-36H2,1-2H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)(H,73,74)(H,75,76)/t53-,54+,61+,62-
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| InChIKey |
GWXCJNSAPLTMEP-AXEJPZLSSA-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