General Information of the Compound
| Compound ID |
CP0536099
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| Compound Name |
2-[2-[2-[4-[[7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine
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| Structure |
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| Formula |
C37H44F3N3O5S
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| Molecular Weight |
699.836
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| Canonical SMILES |
COc1ccc(cc1OC)C1(C)CCCc2nc(SCc3c(F)cc(OCCOCCOCCN(C)C)cc3F)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C37H44F3N3O5S/c1-37(25-8-13-33(44-4)34(21-25)45-5)14-6-7-32-35(37)43(27-11-9-26(38)10-12-27)36(41-32)49-24-29-30(39)22-28(23-31(29)40)48-20-19-47-18-17-46-16-15-42(2)3/h8-13,21-23H,6-7,14-20,24H2,1-5H3
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| InChIKey |
MKSMHAXDBUKQBJ-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