General Information of the Compound
| Compound ID |
CP0546624
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| Compound Name |
US9518064, Example 105
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| Structure |
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| Formula |
C28H23N5O4S
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| Molecular Weight |
525.59
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3ccnc(n3)C3(CC3)c3ccccc3)cc(OC)cc2o1
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| InChI |
InChI=1S/C28H23N5O4S/c1-34-19-12-22(20-14-24(37-23(20)13-19)21-15-33-26(31-21)38-27(32-33)35-2)36-16-18-8-11-29-25(30-18)28(9-10-28)17-6-4-3-5-7-17/h3-8,11-15H,9-10,16H2,1-2H3
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| InChIKey |
JTRBSXLQYRALCY-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