General Information of the Compound
| Compound ID |
CP0486953
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| Compound Name |
CHEMBL2158487
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| Formula |
C52H48N4O14S2
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| Molecular Weight |
1017.104
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| Canonical SMILES |
CCCC(=O)Nc1ccc(cc1)C(=O)N[C@@]1([C@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@](NC(=O)c2ccc(NC(=O)CCC)cc2)([C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C52H48N4O14S2/c1-5-9-41(57)53-33-19-13-29(14-20-33)45(59)55-51(49(63)64)43(31-17-23-35(37(27-31)67-3)69-47(61)39-11-7-25-71-39)52(50(65)66,56-46(60)30-15-21-34(22-16-30)54-42(58)10-6-2)44(51)32-18-24-36(38(28-32)68-4)70-48(62)40-12-8-26-72-40/h7-8,11-28,43-44H,5-6,9-10H2,1-4H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,63,64)(H,65,66)/t43-,44+,51+,52-
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| InChIKey |
DEDQGZQYKIPGQS-GEZHMCLCSA-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