General Information of the Compound
| Compound ID |
CP0487795
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C28H25ClF2N2O2S
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| Molecular Weight |
527.036
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| Canonical SMILES |
COc1ccc(cc1OC)C1CCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C28H25ClF2N2O2S/c1-34-25-14-9-17(15-26(25)35-2)20-5-3-8-24-27(20)33(19-12-10-18(30)11-13-19)28(32-24)36-16-21-22(29)6-4-7-23(21)31/h4,6-7,9-15,20H,3,5,8,16H2,1-2H3
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| InChIKey |
DSZKDRPMIXOLCO-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