General Information of the Compound
| Compound ID |
CP0471267
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| Compound Name |
3-[(2S)-6-(3-methoxyphenyl)-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 |
C25H22F3NO6S
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| Molecular Weight |
521.513
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| Canonical SMILES |
COc1cccc(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/C25H22F3NO6S/c1-34-19-6-2-4-16(12-19)17-8-10-23-22(13-17)29(15-20(35-23)9-11-24(30)31)36(32,33)21-7-3-5-18(14-21)25(26,27)28/h2-8,10,12-14,20H,9,11,15H2,1H3,(H,30,31)/t20-/m0/s1
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| InChIKey |
DHOYTCLVDFNMTL-FQEVSTJZSA-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