General Information of the Compound
| Compound ID |
CP0397455
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| Compound Name |
CHEMBL2158416
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| Formula |
C54H54N6O14S2
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| Molecular Weight |
1075.188
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(N)=O)C(N)=O
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| InChI |
InChI=1S/C54H54N6O14S2/c1-51(2,3)73-49(67)57-33-19-13-29(14-20-33)43(61)59-53(47(55)65)41(31-17-23-35(37(27-31)69-7)71-45(63)39-11-9-25-75-39)54(48(56)66,60-44(62)30-15-21-34(22-16-30)58-50(68)74-52(4,5)6)42(53)32-18-24-36(38(28-32)70-8)72-46(64)40-12-10-26-76-40/h9-28,41-42H,1-8H3,(H2,55,65)(H2,56,66)(H,57,67)(H,58,68)(H,59,61)(H,60,62)/t41-,42+,53+,54-
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| InChIKey |
BMCCXKOKICALJF-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