General Information of the Compound
| Compound ID |
CP0462692
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| Compound Name |
US9518064, Example 13
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| Structure |
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| Formula |
C27H19N5O4S
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| Molecular Weight |
509.547
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(nc3)C#N)cc(OC)cc2o1
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| InChI |
InChI=1S/C27H19N5O4S/c1-33-20-9-23(35-15-16-4-3-5-17(8-16)18-6-7-19(12-28)29-13-18)21-11-25(36-24(21)10-20)22-14-32-26(30-22)37-27(31-32)34-2/h3-11,13-14H,15H2,1-2H3
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| InChIKey |
QJDXGILNNBHQDK-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