General Information of the Compound
| Compound ID |
CP0381595
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| Compound Name |
CHEMBL2158316
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| Formula |
C52H56N4O14
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| Molecular Weight |
961.034
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| Canonical SMILES |
COc1cc(ccc1OC(=O)C1CCC1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C(C)C)cc2)([C@@H](c2ccc(OC(=O)C3CCC3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C52H56N4O14/c1-27(2)43(57)53-35-19-13-29(14-20-35)45(59)55-51(49(63)64)41(33-17-23-37(39(25-33)67-5)69-47(61)31-9-7-10-31)52(50(65)66,56-46(60)30-15-21-36(22-16-30)54-44(58)28(3)4)42(51)34-18-24-38(40(26-34)68-6)70-48(62)32-11-8-12-32/h13-28,31-32,41-42H,7-12H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,63,64)(H,65,66)/t41-,42+,51+,52-
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| InChIKey |
NTIQRZKBJXSYTG-OKSULDPSSA-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