General Information of the Compound
| Compound ID |
CP0440976
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| Compound Name |
CHEMBL2158421
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| Formula |
C58H56N4O14S2
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| Molecular Weight |
1097.234
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C58H56N4O14S2/c1-73-43-31-37(21-27-41(43)75-53(67)45-15-9-29-77-45)47-57(55(69)70,61-51(65)35-17-23-39(24-18-35)59-49(63)33-11-5-3-6-12-33)48(38-22-28-42(44(32-38)74-2)76-54(68)46-16-10-30-78-46)58(47,56(71)72)62-52(66)36-19-25-40(26-20-36)60-50(64)34-13-7-4-8-14-34/h9-10,15-34,47-48H,3-8,11-14H2,1-2H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H,69,70)(H,71,72)/t47-,48+,57+,58-
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| InChIKey |
DRFWPOVOYFWKAN-UYLASBEKSA-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