General Information of the Compound
| Compound ID |
CP0550333
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Formula |
C26H20ClF4NO5S
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| Molecular Weight |
569.96
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| Canonical SMILES |
OC(=O)CC[C@H]1CN(c2cc(\C=C\c3c(F)cccc3Cl)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C26H20ClF4NO5S/c27-21-5-2-6-22(28)20(21)10-7-16-8-11-24-23(13-16)32(15-18(37-24)9-12-25(33)34)38(35,36)19-4-1-3-17(14-19)26(29,30)31/h1-8,10-11,13-14,18H,9,12,15H2,(H,33,34)/b10-7+/t18-/m0/s1
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| InChIKey |
TZDXVCRDVFFQPV-HKMNZKMDSA-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