General Information of the Compound
| Compound ID |
CP0403643
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| Compound Name |
US9862730, Example 315
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| Structure |
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| Formula |
C29H21F4N3O5S
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| Molecular Weight |
599.562
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4ccc(F)c(c4)C(F)(F)F)c3)cc(OC)cc2o1
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| InChI |
InChI=1S/C29H21F4N3O5S/c1-37-19-10-24(20-12-26(41-25(20)11-19)23-13-36-27(34-23)42-28(35-36)38-2)40-15-16-4-3-5-18(8-16)39-14-17-6-7-22(30)21(9-17)29(31,32)33/h3-13H,14-15H2,1-2H3
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| InChIKey |
HHRUPXKHVUDTFM-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