General Information of the Compound
| Compound ID |
CP0564091
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| Compound Name |
US9458171, 251
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| Structure |
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| Formula |
C33H29F9N2O6S
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| Molecular Weight |
752.652
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| Canonical SMILES |
OC(=O)C1CCN(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/C33H29F9N2O6S/c34-23-8-10-24(11-9-23)51(48,49)30(14-17-44(19-30)29(47)43-15-12-20(13-16-43)28(45)46)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19H2,(H,45,46)/t30-/m0/s1
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| InChIKey |
NQYYIADIMIOXNG-PMERELPUSA-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