General Information of the Compound
| Compound ID |
CP0552720
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| Compound Name |
US9458171, 24
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| Structure |
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| Formula |
C34H31F9N2O6S
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| Molecular Weight |
766.679
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| Canonical SMILES |
CC(=O)N1CCC(O)(CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(OCc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C34H31F9N2O6S/c1-21(46)44-16-13-30(48,14-17-44)29(47)45-18-15-31(20-45,52(49,50)25-11-9-24(35)10-12-25)22-5-7-23(8-6-22)32(33(38,39)40,34(41,42)43)51-19-26-27(36)3-2-4-28(26)37/h2-12,48H,13-20H2,1H3/t31-/m0/s1
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| InChIKey |
PIPPDPCSZQXYFH-HKBQPEDESA-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