General Information of the Compound
| Compound ID |
CP0559261
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| Compound Name |
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-prop-2-enylimidazol-4-amine
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| Structure |
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| Formula |
C27H24F3N3O2S
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| Molecular Weight |
511.569
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| Canonical SMILES |
COc1ccc(cc1OC)N(CC=C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
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| InChI |
InChI=1S/C27H24F3N3O2S/c1-4-14-32(20-12-13-24(34-2)25(15-20)35-3)26-16-31-27(33(26)19-10-8-18(28)9-11-19)36-17-21-22(29)6-5-7-23(21)30/h4-13,15-16H,1,14,17H2,2-3H3
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| InChIKey |
BILPIGWTPHZTBL-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1