General Information of the Compound
| Compound ID |
CP0449692
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| Compound Name |
CHEMBL2158420
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| Formula |
C54H48N4O14S2
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| Molecular Weight |
1041.126
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C3CCC3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C2CCC2)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C54H48N4O14S2/c1-69-39-27-33(17-23-37(39)71-49(63)41-11-5-25-73-41)43-53(51(65)66,57-47(61)31-13-19-35(20-14-31)55-45(59)29-7-3-8-29)44(34-18-24-38(40(28-34)70-2)72-50(64)42-12-6-26-74-42)54(43,52(67)68)58-48(62)32-15-21-36(22-16-32)56-46(60)30-9-4-10-30/h5-6,11-30,43-44H,3-4,7-10H2,1-2H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H,65,66)(H,67,68)/t43-,44+,53+,54-
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| InChIKey |
LTSNYWDTJJGUQK-UPVSNBQXSA-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