General Information of the Compound
| Compound ID |
CP0564087
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| Compound Name |
US9458171, 332
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| Formula |
C36H36F7NO6S
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| Molecular Weight |
743.738
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| Canonical SMILES |
Cc1cccc(C)c1COC(c1ccc(cc1)[C@@]1(CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C36H36F7NO6S/c1-22-4-3-5-23(2)30(22)20-50-34(35(38,39)40,36(41,42)43)27-12-10-26(11-13-27)33(51(48,49)29-16-14-28(37)15-17-29)18-19-44(21-33)31(45)24-6-8-25(9-7-24)32(46)47/h3-5,10-17,24-25H,6-9,18-21H2,1-2H3,(H,46,47)/t24-,25-,33-/m0/s1
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| InChIKey |
QDECFTZYQRFXHO-TZNXZYKKSA-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