General Information of the Compound
| Compound ID |
CP0422715
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| Compound Name |
(+/-)-2-{5-[(4-Adamantan-1-yl-benzoylamino)-methyl]-4-ethoxy-2-fluoro-benzyl}-butyric acid
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| Structure |
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| Formula |
C31H38FNO4
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| Molecular Weight |
507.646
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| Canonical SMILES |
CCOc1cc(F)c(CC(CC)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C31H38FNO4/c1-3-22(30(35)36)12-24-13-25(28(37-4-2)14-27(24)32)18-33-29(34)23-5-7-26(8-6-23)31-15-19-9-20(16-31)11-21(10-19)17-31/h5-8,13-14,19-22H,3-4,9-12,15-18H2,1-2H3,(H,33,34)(H,35,36)
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| InChIKey |
KGCCMHIRXXLQQG-UHFFFAOYSA-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: PT00910, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma