General Information of the Compound
| Compound ID |
CP0413853
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| Compound Name |
CHEMBL2158400
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| Formula |
C62H68N4O14
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| Molecular Weight |
1093.24
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| Canonical SMILES |
COc1ccc(cc1OCCCc1ccccc1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OCCCc3ccccc3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C62H68N4O14/c1-59(2,3)79-57(73)63-45-29-23-41(24-30-45)53(67)65-61(55(69)70)51(43-28-34-48(49(37-43)76-8)77-35-15-21-39-17-11-9-12-18-39)62(56(71)72,66-54(68)42-25-31-46(32-26-42)64-58(74)80-60(4,5)6)52(61)44-27-33-47(75-7)50(38-44)78-36-16-22-40-19-13-10-14-20-40/h9-14,17-20,23-34,37-38,51-52H,15-16,21-22,35-36H2,1-8H3,(H,63,73)(H,64,74)(H,65,67)(H,66,68)(H,69,70)(H,71,72)/t51-,52+,61+,62-
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| InChIKey |
GXOPUMSFXISBFU-YBIHTBTLSA-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