General Information of the Compound
| Compound ID |
CP0533946
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluoro-3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C28H24Cl2F2N2O2S
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| Molecular Weight |
561.481
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| Canonical SMILES |
COc1cc(ccc1F)-n1c(SCc2c(F)cccc2Cl)nc2CCCC(c12)c1ccc(Cl)c(OC)c1
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| InChI |
InChI=1S/C28H24Cl2F2N2O2S/c1-35-25-13-16(9-11-21(25)30)18-5-3-8-24-27(18)34(17-10-12-23(32)26(14-17)36-2)28(33-24)37-15-19-20(29)6-4-7-22(19)31/h4,6-7,9-14,18H,3,5,8,15H2,1-2H3
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| InChIKey |
XBRMCQWJFWZPMG-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