General Information of the Compound
| Compound ID |
CP0517843
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| Compound Name |
US9266877, 178
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| Structure |
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| Formula |
C39H44N6O6S2
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| Molecular Weight |
756.951
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| Canonical SMILES |
Cc1c(cnn1CC1(CCCC(C)(C)C1)OCCS(C)(=O)=O)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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| InChI |
InChI=1S/C39H44N6O6S2/c1-25-29(21-40-45(25)24-39(51-19-20-53(4,49)50)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-18-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)52-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46)
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| InChIKey |
YAPPRYLJJFBFDI-UHFFFAOYSA-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