General Information of the Compound
| Compound ID |
CP0413091
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| Compound Name |
2-[(3-chloro-5-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C27H22Cl2F2N2OS
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| Molecular Weight |
531.455
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| Canonical SMILES |
COc1cc(ccc1Cl)C1CCCc2nc(SCc3cc(F)cc(Cl)c3)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C27H22Cl2F2N2OS/c1-34-25-13-17(5-10-23(25)29)22-3-2-4-24-26(22)33(21-8-6-19(30)7-9-21)27(32-24)35-15-16-11-18(28)14-20(31)12-16/h5-14,22H,2-4,15H2,1H3
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| InChIKey |
BAMNCNCQYWJWFU-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