General Information of the Compound
| Compound ID |
CP0429048
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
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| Structure |
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| Formula |
C29H26Cl2F2N2OS
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| Molecular Weight |
559.509
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| Canonical SMILES |
CCC1(CCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)cc1)c1ccc(Cl)c(OC)c1
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| InChI |
InChI=1S/C29H26Cl2F2N2OS/c1-3-29(18-9-14-23(31)26(16-18)36-2)15-5-8-25-27(29)35(20-12-10-19(32)11-13-20)28(34-25)37-17-21-22(30)6-4-7-24(21)33/h4,6-7,9-14,16H,3,5,8,15,17H2,1-2H3
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| InChIKey |
MVBRLFHXFFXQJD-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1