General Information of the Compound
| Compound ID |
CP0544434
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| Compound Name |
US9518064, Example 43
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| Structure |
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| Formula |
C27H19F3N4O4S
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| Molecular Weight |
552.534
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(cn3)C(F)(F)F)cc(OC)cc2o1
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| InChI |
InChI=1S/C27H19F3N4O4S/c1-35-18-9-22(19-11-24(38-23(19)10-18)21-13-34-25(32-21)39-26(33-34)36-2)37-14-15-4-3-5-16(8-15)20-7-6-17(12-31-20)27(28,29)30/h3-13H,14H2,1-2H3
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| InChIKey |
MJMHMSNJHCAZMI-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