General Information of the Compound
| Compound ID |
CP0537257
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| Compound Name |
CHEMBL4875627
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| Formula |
C33H38N4O9S2
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| Molecular Weight |
698.82
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| Canonical SMILES |
COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n([C@H](C)C(=O)NS(=O)(=O)C2(C)CC2)c1=O)-c1ncco1)O[C@H]1C[C@@H]2CC[C@H](C1)O2
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| InChI |
InChI=1S/C33H38N4O9S2/c1-18-26-30(39)37(19(2)28(38)35-48(41,42)33(3)11-12-33)32(40)36(31(26)47-27(18)29-34-13-14-44-29)17-25(23-7-5-6-8-24(23)43-4)46-22-15-20-9-10-21(16-22)45-20/h5-8,13-14,19-22,25H,9-12,15-17H2,1-4H3,(H,35,38)/t19-,20-,21+,22-,25+/m1/s1
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| InChIKey |
STTFNRHRKNKFIF-ILJOYBHNSA-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