General Information of the Compound
| Compound ID |
CP0534361
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| Compound Name |
4-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid
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| Structure |
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| Formula |
C29H25F6NO7S
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| Molecular Weight |
645.574
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| Canonical SMILES |
OC(=O)C1(C[C@H]2CN(c3cc(ccc3O2)-c2cc(F)cc(OC(F)F)c2)S(=O)(=O)c2cccc(c2)C(F)(F)F)CCOCC1
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| InChI |
InChI=1S/C29H25F6NO7S/c30-20-10-18(11-21(14-20)43-27(31)32)17-4-5-25-24(12-17)36(44(39,40)23-3-1-2-19(13-23)29(33,34)35)16-22(42-25)15-28(26(37)38)6-8-41-9-7-28/h1-5,10-14,22,27H,6-9,15-16H2,(H,37,38)/t22-/m0/s1
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| InChIKey |
NGAAUAGLUAYHLE-QFIPXVFZSA-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