General Information of the Compound
| Compound ID |
CP0513492
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| Compound Name |
CHEMBL2158419
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| Formula |
C52H44N4O14S2
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| Molecular Weight |
1013.072
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C3CC3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C2CC2)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C52H44N4O14S2/c1-67-37-25-31(15-21-35(37)69-47(61)39-5-3-23-71-39)41-51(49(63)64,55-45(59)29-11-17-33(18-12-29)53-43(57)27-7-8-27)42(32-16-22-36(38(26-32)68-2)70-48(62)40-6-4-24-72-40)52(41,50(65)66)56-46(60)30-13-19-34(20-14-30)54-44(58)28-9-10-28/h3-6,11-28,41-42H,7-10H2,1-2H3,(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 |
AIEATBDCHAZWKZ-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