General Information of the Compound
| Compound ID |
CP0546109
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| Compound Name |
US9862730, Example 397
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| Structure |
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| Formula |
C35H28N4O6S
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| Molecular Weight |
632.698
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4cccc(NC(=O)c5ccccc5)c4)c3)cc(OC)cc2o1
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| InChI |
InChI=1S/C35H28N4O6S/c1-41-27-16-30(28-18-32(45-31(28)17-27)29-19-39-34(37-29)46-35(38-39)42-2)44-21-23-9-7-13-26(15-23)43-20-22-8-6-12-25(14-22)36-33(40)24-10-4-3-5-11-24/h3-19H,20-21H2,1-2H3,(H,36,40)
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| InChIKey |
BCLGUHYTSHSHIW-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