General Information of the Compound
| Compound ID |
CP0546458
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| Compound Name |
3-[(2S)-6-[3-(2-hydroxyethoxy)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Structure |
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| Formula |
C26H24F3NO7S
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| Molecular Weight |
551.539
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| Canonical SMILES |
OCCOc1cccc(c1)-c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C26H24F3NO7S/c27-26(28,29)19-4-2-6-22(15-19)38(34,35)30-16-21(8-10-25(32)33)37-24-9-7-18(14-23(24)30)17-3-1-5-20(13-17)36-12-11-31/h1-7,9,13-15,21,31H,8,10-12,16H2,(H,32,33)/t21-/m0/s1
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| InChIKey |
PPYQNCIHTMAMNU-NRFANRHFSA-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