General Information of the Compound
| Compound ID |
CP0447651
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| Compound Name |
N-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]methyl]-3,4-dimethoxyaniline
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| Structure |
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| Formula |
C25H22ClF2N3O2S
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| Molecular Weight |
501.986
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| Canonical SMILES |
COc1ccc(NCc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
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| InChI |
InChI=1S/C25H22ClF2N3O2S/c1-32-23-11-8-17(12-24(23)33-2)29-13-19-14-30-25(31(19)18-9-6-16(27)7-10-18)34-15-20-21(26)4-3-5-22(20)28/h3-12,14,29H,13,15H2,1-2H3
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| InChIKey |
VTFVQYCNOOSTFA-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