General Information of the Compound
| Compound ID |
CP0544439
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| Compound Name |
US9518064, Example 61
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| Structure |
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| Formula |
C36H32N4O6S
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| Molecular Weight |
648.741
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(cn3)C(C)OCc3ccc(OC)cc3)cc(OC)cc2o1
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| InChI |
InChI=1S/C36H32N4O6S/c1-22(44-20-23-8-11-27(41-2)12-9-23)26-10-13-30(37-18-26)25-7-5-6-24(14-25)21-45-32-15-28(42-3)16-33-29(32)17-34(46-33)31-19-40-35(38-31)47-36(39-40)43-4/h5-19,22H,20-21H2,1-4H3
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| InChIKey |
URNNTQADHDAVFL-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