General Information of the Compound
| Compound ID |
CP0387229
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| Compound Name |
N-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]methyl]-N-(3,4-dimethoxyphenyl)acetamide
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| Structure |
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| Formula |
C27H24ClF2N3O3S
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| Molecular Weight |
544.023
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| Canonical SMILES |
COc1ccc(cc1OC)N(Cc1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1)C(C)=O
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| InChI |
InChI=1S/C27H24ClF2N3O3S/c1-17(34)32(20-11-12-25(35-2)26(13-20)36-3)15-21-14-31-27(33(21)19-9-7-18(29)8-10-19)37-16-22-23(28)5-4-6-24(22)30/h4-14H,15-16H2,1-3H3
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| InChIKey |
GGBRLYRAHFZQCW-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