General Information of the Compound
| Compound ID |
CP0491235
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| Compound Name |
US9862730, Example 387
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| Structure |
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| Formula |
C36H31N3O5S
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| Molecular Weight |
617.727
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4cccc(C)c4)c3)c(Cc3ccccc3)c(OC)cc2o1
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| InChI |
InChI=1S/C36H31N3O5S/c1-23-9-7-12-25(15-23)21-42-27-14-8-13-26(16-27)22-43-34-28(17-24-10-5-4-6-11-24)31(40-2)19-32-29(34)18-33(44-32)30-20-39-35(37-30)45-36(38-39)41-3/h4-16,18-20H,17,21-22H2,1-3H3
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| InChIKey |
BSKLEBNVAWSGRT-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