General Information of the Compound
| Compound ID |
CP0381418
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| Compound Name |
CHEMBL2158489
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| Formula |
C54H52N4O14S2
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| Molecular Weight |
1045.158
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C54H52N4O14S2/c1-51(2,3)47(63)55-33-19-13-29(14-20-33)43(59)57-53(49(65)66)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-73-39)54(50(67)68,58-44(60)30-15-21-34(22-16-30)56-48(64)52(4,5)6)42(53)32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-74-40/h9-28,41-42H,1-8H3,(H,55,63)(H,56,64)(H,57,59)(H,58,60)(H,65,66)(H,67,68)/t41-,42+,53+,54-
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| InChIKey |
JZEUALVXLVKESI-NHONBVHKSA-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