General Information of the Compound
| Compound ID |
CP0406644
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrano[3,4-d]imidazole
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| Structure |
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| Formula |
C27H23ClF2N2O3S
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| Molecular Weight |
529.008
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| Canonical SMILES |
COc1ccc(cc1OC)C1OCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C27H23ClF2N2O3S/c1-33-23-11-6-16(14-24(23)34-2)26-25-22(12-13-35-26)31-27(32(25)18-9-7-17(29)8-10-18)36-15-19-20(28)4-3-5-21(19)30/h3-11,14,26H,12-13,15H2,1-2H3
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| InChIKey |
YSOZUWAIBCMHOQ-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