General Information of the Compound
| Compound ID |
CP0458691
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| Compound Name |
2-[2-[2-[4-[[7-(4-chloro-3-methoxyphenyl)-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 |
C36H41ClF3N3O4S
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| Molecular Weight |
704.255
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| Canonical SMILES |
COc1cc(ccc1Cl)C1(C)CCCc2nc(SCc3c(F)cc(OCCOCCOCCN(C)C)cc3F)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C36H41ClF3N3O4S/c1-36(24-7-12-29(37)33(20-24)44-4)13-5-6-32-34(36)43(26-10-8-25(38)9-11-26)35(41-32)48-23-28-30(39)21-27(22-31(28)40)47-19-18-46-17-16-45-15-14-42(2)3/h7-12,20-22H,5-6,13-19,23H2,1-4H3
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| InChIKey |
ASSHMONQQUUFEV-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