General Information of the Compound
| Compound ID |
CP0138560
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| Compound Name |
4-[[(2S)-6-(3-chloro-2-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 |
C28H24ClF4NO6S
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| Molecular Weight |
614.013
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| Canonical SMILES |
OC(=O)C1(C[C@H]2CN(c3cc(ccc3O2)-c2cccc(Cl)c2F)S(=O)(=O)c2cccc(c2)C(F)(F)F)CCOCC1
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| InChI |
InChI=1S/C28H24ClF4NO6S/c29-22-6-2-5-21(25(22)30)17-7-8-24-23(13-17)34(41(37,38)20-4-1-3-18(14-20)28(31,32)33)16-19(40-24)15-27(26(35)36)9-11-39-12-10-27/h1-8,13-14,19H,9-12,15-16H2,(H,35,36)/t19-/m0/s1
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| InChIKey |
LBJXFUCNFTZJLC-IBGZPJMESA-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