General Information of the Compound
| Compound ID |
CP0204869
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| Compound Name |
5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-[2-(4-imidazol-1-ylphenoxy)ethylsulfanyl]imidazole
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| Structure |
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| Formula |
C31H31FN4O3S
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| Molecular Weight |
558.679
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| Canonical SMILES |
COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2)n1-c1ccc(F)cc1
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| InChI |
InChI=1S/C31H31FN4O3S/c1-31(2,22-5-14-27(37-3)28(19-22)38-4)29-20-34-30(36(29)25-8-6-23(32)7-9-25)40-18-17-39-26-12-10-24(11-13-26)35-16-15-33-21-35/h5-16,19-21H,17-18H2,1-4H3
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| InChIKey |
ZRQBEFYILDBORB-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1