General Information of the Compound
| Compound ID |
CP0471271
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Structure |
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| Formula |
C27H23ClF3NO6S
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| Molecular Weight |
581.996
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| Canonical SMILES |
C\C(=C/c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1cccc(OC(F)F)c1)c1c(F)cccc1Cl
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| InChI |
InChI=1S/C27H23ClF3NO6S/c1-16(26-21(28)6-3-7-22(26)29)12-17-8-10-24-23(13-17)32(15-19(37-24)9-11-25(33)34)39(35,36)20-5-2-4-18(14-20)38-27(30)31/h2-8,10,12-14,19,27H,9,11,15H2,1H3,(H,33,34)/b16-12+/t19-/m0/s1
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| InChIKey |
XAXBTANDFXVVTI-BAILOTOSSA-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