General Information of the Compound
| Compound ID |
CP0527434
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| Compound Name |
US9862730, Example 322
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| Structure |
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| Formula |
C29H22F3N3O6S
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| Molecular Weight |
597.571
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4ccccc4OC(F)(F)F)c3)cc(OC)cc2o1
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| InChI |
InChI=1S/C29H22F3N3O6S/c1-36-20-11-24(21-13-26(40-25(21)12-20)22-14-35-27(33-22)42-28(34-35)37-2)39-15-17-6-5-8-19(10-17)38-16-18-7-3-4-9-23(18)41-29(30,31)32/h3-14H,15-16H2,1-2H3
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| InChIKey |
KFTOJWNYAYHSDK-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