General Information of the Compound
| Compound ID |
CP0562991
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| Compound Name |
[3-[[(2S)-6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxetan-3-yl]methanol
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| Structure |
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| Formula |
C20H19BrF3NO5S
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| Molecular Weight |
522.339
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| Canonical SMILES |
OCC1(C[C@H]2CN(c3cc(Br)ccc3O2)S(=O)(=O)c2cccc(c2)C(F)(F)F)COC1
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| InChI |
InChI=1S/C20H19BrF3NO5S/c21-14-4-5-18-17(7-14)25(9-15(30-18)8-19(10-26)11-29-12-19)31(27,28)16-3-1-2-13(6-16)20(22,23)24/h1-7,15,26H,8-12H2/t15-/m0/s1
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| InChIKey |
KIBOOCWOCHOASH-HNNXBMFYSA-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