General Information of the Compound
| Compound ID |
CP0514888
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| Compound Name |
US9771320, Example 97
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| Structure |
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| Formula |
C27H21F9O3S
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| Molecular Weight |
596.511
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| Canonical SMILES |
Fc1ccc(cc1)S(=O)(=O)C1(CCCC1)c1ccc(cc1)C(OCc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C27H21F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h3-13H,1-2,14-16H2
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| InChIKey |
VCGZXUITPFWUPQ-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
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2