General Information of the Compound
| Compound ID |
CP0406643
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C28H24Cl2F2N2OS
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| Molecular Weight |
545.482
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| Canonical SMILES |
COc1cc(ccc1Cl)C1CCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)c(C)c1
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| InChI |
InChI=1S/C28H24Cl2F2N2OS/c1-16-13-18(10-12-23(16)31)34-27-19(17-9-11-22(30)26(14-17)35-2)5-3-8-25(27)33-28(34)36-15-20-21(29)6-4-7-24(20)32/h4,6-7,9-14,19H,3,5,8,15H2,1-2H3
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| InChIKey |
QVNOKSZKIRNRIF-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