General Information of the Compound
| Compound ID |
CP0460136
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| Compound Name |
2-(4-{2-[1-(4-Cyclohexyl-butyl)-3-(4-methyl-3-nitro-phenyl)-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid
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| Structure |
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| Formula |
C30H41N3O5S
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| Molecular Weight |
555.741
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| Canonical SMILES |
Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)cc1[N+]([O-])=O
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| InChI |
InChI=1S/C30H41N3O5S/c1-22-12-15-25(21-27(22)33(37)38)31-29(36)32(19-8-7-11-23-9-5-4-6-10-23)20-18-24-13-16-26(17-14-24)39-30(2,3)28(34)35/h12-17,21,23H,4-11,18-20H2,1-3H3,(H,31,36)(H,34,35)
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| InChIKey |
LRLDBAWAMQJEFB-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