General Information of the Compound
| Compound ID |
CP0561760
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| Compound Name |
7-(4-chloro-3-methoxyphenyl)-2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C27H22ClF2N3O3S
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| Molecular Weight |
542.007
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| Canonical SMILES |
COc1cc(ccc1Cl)C1CCCc2nc(SCc3c(F)cccc3[N+]([O-])=O)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C27H22ClF2N3O3S/c1-36-25-14-16(8-13-21(25)28)19-4-2-6-23-26(19)32(18-11-9-17(29)10-12-18)27(31-23)37-15-20-22(30)5-3-7-24(20)33(34)35/h3,5,7-14,19H,2,4,6,15H2,1H3
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| InChIKey |
KPSJFBOIUGFALY-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