General Information of the Compound
| Compound ID |
CP0538875
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| Compound Name |
US9862730, Example 357
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| Structure |
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| Formula |
C36H31N3O7S
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| Molecular Weight |
649.725
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4ccc(OCc5ccccc5)c(OC)c4)c3)cc(OC)cc2o1
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| InChI |
InChI=1S/C36H31N3O7S/c1-40-27-16-31(28-18-33(46-32(28)17-27)29-19-39-35(37-29)47-36(38-39)42-3)45-22-24-10-7-11-26(14-24)43-21-25-12-13-30(34(15-25)41-2)44-20-23-8-5-4-6-9-23/h4-19H,20-22H2,1-3H3
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| InChIKey |
HLUVZRLOMGSNCY-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