General Information of the Compound
| Compound ID |
CP0138638
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| Compound Name |
3-[(2S)-6-(4-propan-2-ylphenyl)-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 |
C27H26F3NO5S
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| Molecular Weight |
533.568
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| Canonical SMILES |
CC(C)c1ccc(cc1)-c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C27H26F3NO5S/c1-17(2)18-6-8-19(9-7-18)20-10-12-25-24(14-20)31(16-22(36-25)11-13-26(32)33)37(34,35)23-5-3-4-21(15-23)27(28,29)30/h3-10,12,14-15,17,22H,11,13,16H2,1-2H3,(H,32,33)/t22-/m0/s1
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| InChIKey |
ANYBESDQKODZLT-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