General Information of the Compound
| Compound ID |
CP0544430
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| Compound Name |
US9518064, Example 21
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| Structure |
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| Formula |
C28H21N5O4S
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| Molecular Weight |
523.574
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3cnc4ccccn34)cc(OC)cc2o1
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| InChI |
InChI=1S/C28H21N5O4S/c1-34-19-11-23(20-13-25(37-24(20)12-19)21-15-33-27(30-21)38-28(31-33)35-2)36-16-17-6-5-7-18(10-17)22-14-29-26-8-3-4-9-32(22)26/h3-15H,16H2,1-2H3
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| InChIKey |
YTBMSCFYCBUZJQ-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