General Information of the Compound
| Compound ID |
CP0480720
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| Compound Name |
CHEMBL2158498
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| Formula |
C60H62N6O18S2
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| Molecular Weight |
1219.314
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C(C)NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C(C)NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C60H62N6O18S2/c1-31(61-55(77)83-57(3,4)5)47(67)63-37-21-15-33(16-22-37)49(69)65-59(53(73)74)45(35-19-25-39(41(29-35)79-9)81-51(71)43-13-11-27-85-43)60(54(75)76,46(59)36-20-26-40(42(30-36)80-10)82-52(72)44-14-12-28-86-44)66-50(70)34-17-23-38(24-18-34)64-48(68)32(2)62-56(78)84-58(6,7)8/h11-32,45-46H,1-10H3,(H,61,77)(H,62,78)(H,63,67)(H,64,68)(H,65,69)(H,66,70)(H,73,74)(H,75,76)/t31?,32?,45-,46+,59+,60-
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| InChIKey |
HFYBRENLMFCHNB-SQPNUHFPSA-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