General Information of the Compound
| Compound ID |
CP0517806
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| Compound Name |
4-[[7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide
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| Structure |
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| Formula |
C38H44F3N3O7S
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| Molecular Weight |
743.845
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| Canonical SMILES |
COc1ccc(cc1OC)C1(C)CCCc2nc(SCc3c(F)cc(cc3F)C(=O)NCCOCCOCCOCCO)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C38H44F3N3O7S/c1-38(26-6-11-33(47-2)34(23-26)48-3)12-4-5-32-35(38)44(28-9-7-27(39)8-10-28)37(43-32)52-24-29-30(40)21-25(22-31(29)41)36(46)42-13-15-49-17-19-51-20-18-50-16-14-45/h6-11,21-23,45H,4-5,12-20,24H2,1-3H3,(H,42,46)
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| InChIKey |
LXMPXTRZHVACLM-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