General Information of the Compound
| Compound ID |
CP0447650
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| Compound Name |
N-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]methyl]-N-(3,4-dimethoxyphenyl)formamide
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| Structure |
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| Formula |
C26H22ClF2N3O3S
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| Molecular Weight |
529.996
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| Canonical SMILES |
COc1ccc(cc1OC)N(Cc1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1)C=O
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| InChI |
InChI=1S/C26H22ClF2N3O3S/c1-34-24-11-10-19(12-25(24)35-2)31(16-33)14-20-13-30-26(32(20)18-8-6-17(28)7-9-18)36-15-21-22(27)4-3-5-23(21)29/h3-13,16H,14-15H2,1-2H3
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| InChIKey |
VFVLNAMMWUSMFS-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