General Information of the Compound
| Compound ID |
CP0501035
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| Compound Name |
US9862730, Example 418
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| Structure |
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| Formula |
C29H21N3O4S
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| Molecular Weight |
507.571
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4ccccc4)c3)cc(cc2o1)C#C
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| InChI |
InChI=1S/C29H21N3O4S/c1-3-19-13-25(35-18-21-10-7-11-22(12-21)34-17-20-8-5-4-6-9-20)23-15-27(36-26(23)14-19)24-16-32-28(30-24)37-29(31-32)33-2/h1,4-16H,17-18H2,2H3
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| InChIKey |
UOWUZEZXGLBQMT-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