General Information of the Compound
| Compound ID |
CP0482113
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C27H23ClF2N2OS
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| Molecular Weight |
497.01
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| Canonical SMILES |
COc1cccc(c1)C1CCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C27H23ClF2N2OS/c1-33-20-6-2-5-17(15-20)21-7-3-10-25-26(21)32(19-13-11-18(29)12-14-19)27(31-25)34-16-22-23(28)8-4-9-24(22)30/h2,4-6,8-9,11-15,21H,3,7,10,16H2,1H3
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| InChIKey |
YTELBMUUMCZECB-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