General Information of the Compound
| Compound ID |
CP0471264
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| Compound Name |
(2S)-4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxybutanoic acid
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| Structure |
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| Formula |
C25H20F5NO6S
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| Molecular Weight |
557.493
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| Canonical SMILES |
O[C@@H](CC[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/C25H20F5NO6S/c26-16-5-7-20(27)19(12-16)14-4-9-23-21(10-14)31(13-17(37-23)6-8-22(32)24(33)34)38(35,36)18-3-1-2-15(11-18)25(28,29)30/h1-5,7,9-12,17,22,32H,6,8,13H2,(H,33,34)/t17-,22-/m0/s1
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| InChIKey |
QBXHWIJRVQBXEF-JTSKRJEESA-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