General Information of the Compound
| Compound ID |
CP0417223
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| Compound Name |
US9518064, Example 104
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| Structure |
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| Formula |
C27H21N5O6S
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| Molecular Weight |
543.561
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3ccnc(n3)C3COc4ccccc4O3)cc(OC)cc2o1
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| InChI |
InChI=1S/C27H21N5O6S/c1-33-16-9-21(17-11-23(38-22(17)10-16)18-12-32-26(30-18)39-27(31-32)34-2)35-13-15-7-8-28-25(29-15)24-14-36-19-5-3-4-6-20(19)37-24/h3-12,24H,13-14H2,1-2H3
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| InChIKey |
VDSMWYQRQNSNIE-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