General Information of the Compound
| Compound ID |
CP0397454
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| Compound Name |
CHEMBL2158490
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| Formula |
C66H64N4O14S2
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| Molecular Weight |
1201.386
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C66H64N4O14S2/c1-81-49-27-43(11-17-47(49)83-57(73)51-5-3-19-85-51)53-65(61(77)78,69-55(71)41-7-13-45(14-8-41)67-59(75)63-29-35-21-36(30-63)23-37(22-35)31-63)54(44-12-18-48(50(28-44)82-2)84-58(74)52-6-4-20-86-52)66(53,62(79)80)70-56(72)42-9-15-46(16-10-42)68-60(76)64-32-38-24-39(33-64)26-40(25-38)34-64/h3-20,27-28,35-40,53-54H,21-26,29-34H2,1-2H3,(H,67,75)(H,68,76)(H,69,71)(H,70,72)(H,77,78)(H,79,80)/t35?,36?,37?,38?,39?,40?,53-,54+,63?,64?,65+,66-
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| InChIKey |
XRVQNYPDSJNYKG-PVECLQCOSA-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