General Information of the Compound
| Compound ID |
CP0403465
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| Compound Name |
US9518064, Example 57
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| Structure |
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| Formula |
C31H27N5O6S
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| Molecular Weight |
597.653
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(nc3)C(=O)N3CCOCC3)cc(OC)cc2o1
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| InChI |
InChI=1S/C31H27N5O6S/c1-38-22-13-26(23-15-28(42-27(23)14-22)25-17-36-30(33-25)43-31(34-36)39-2)41-18-19-4-3-5-20(12-19)21-6-7-24(32-16-21)29(37)35-8-10-40-11-9-35/h3-7,12-17H,8-11,18H2,1-2H3
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| InChIKey |
UZFZNUBGODRMRQ-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