General Information of the Compound
| Compound ID |
CP0523564
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| Compound Name |
5-(4-aminobutyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
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| Structure |
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| Formula |
C29H31F3N4O2S
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| Molecular Weight |
556.654
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| Canonical SMILES |
COc1ccc(cc1OC)N(C)c1c(CCCCN)nc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
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| InChI |
InChI=1S/C29H31F3N4O2S/c1-35(21-14-15-26(37-2)27(17-21)38-3)28-25(9-4-5-16-33)34-29(36(28)20-12-10-19(30)11-13-20)39-18-22-23(31)7-6-8-24(22)32/h6-8,10-15,17H,4-5,9,16,18,33H2,1-3H3
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| InChIKey |
JAHODMSQJJFAQW-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