General Information of the Compound
| Compound ID |
CP0351090
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| Compound Name |
(2R)-3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
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| Structure |
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| Formula |
C25H20F5NO5S
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| Molecular Weight |
541.494
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| Canonical SMILES |
C[C@H](C[C@H]1CN(c2cc(ccc2O1)-c1cc(F)ccc1F)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(O)=O
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| InChI |
InChI=1S/C25H20F5NO5S/c1-14(24(32)33)9-18-13-31(37(34,35)19-4-2-3-16(11-19)25(28,29)30)22-10-15(5-8-23(22)36-18)20-12-17(26)6-7-21(20)27/h2-8,10-12,14,18H,9,13H2,1H3,(H,32,33)/t14-,18+/m1/s1
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| InChIKey |
YZHKXNOTUMKJLP-KDOFPFPSSA-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