General Information of the Compound
| Compound ID |
CP0420011
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| Compound Name |
3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-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 |
C25H19F6NO6S
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| Molecular Weight |
575.483
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| Canonical SMILES |
OC(=O)CC[C@H]1CN(c2cc(ccc2O1)-c1cc(F)cc(OC(F)F)c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C25H19F6NO6S/c26-17-8-15(9-19(12-17)38-24(27)28)14-4-6-22-21(10-14)32(13-18(37-22)5-7-23(33)34)39(35,36)20-3-1-2-16(11-20)25(29,30)31/h1-4,6,8-12,18,24H,5,7,13H2,(H,33,34)/t18-/m0/s1
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| InChIKey |
QSISVDYBTQSVOQ-SFHVURJKSA-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