General Information of the Compound
| Compound ID |
CP0458693
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| Compound Name |
2-[(3,5-difluoropyridin-4-yl)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 |
C28H26F3N3O2S
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| Molecular Weight |
525.596
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| Canonical SMILES |
COc1ccc(cc1OC)C1(C)CCCc2nc(SCc3c(F)cncc3F)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C28H26F3N3O2S/c1-28(17-6-11-24(35-2)25(13-17)36-3)12-4-5-23-26(28)34(19-9-7-18(29)8-10-19)27(33-23)37-16-20-21(30)14-32-15-22(20)31/h6-11,13-15H,4-5,12,16H2,1-3H3
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| InChIKey |
FOLPXEFXCYPPQT-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