General Information of the Compound
| Compound ID |
CP0491033
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| Compound Name |
US9518064, Example 8
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| Structure |
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| Formula |
C29H25N3O5S
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| Molecular Weight |
527.602
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(OC)cc3C)cc(OC)cc2o1
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| InChI |
InChI=1S/C29H25N3O5S/c1-17-10-20(33-2)8-9-22(17)19-7-5-6-18(11-19)16-36-25-12-21(34-3)13-26-23(25)14-27(37-26)24-15-32-28(30-24)38-29(31-32)35-4/h5-15H,16H2,1-4H3
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| InChIKey |
CKDSRJPLFVLFQA-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