General Information of the Compound
| Compound ID |
CP0478571
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| Compound Name |
2-[(2,6-difluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
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| Structure |
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| Formula |
C29H27F3N2O2S
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| Molecular Weight |
524.608
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| Canonical SMILES |
COc1ccc(cc1OC)C1(C)CCCc2nc(SCc3c(F)cccc3F)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C29H27F3N2O2S/c1-29(18-9-14-25(35-2)26(16-18)36-3)15-5-8-24-27(29)34(20-12-10-19(30)11-13-20)28(33-24)37-17-21-22(31)6-4-7-23(21)32/h4,6-7,9-14,16H,5,8,15,17H2,1-3H3
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| InChIKey |
NQWSMZHQGAAYOL-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