General Information of the Compound
| Compound ID |
CP0407891
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| Compound Name |
4-[[5-[(3,4-dimethoxyphenyl)sulfanylmethyl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
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| Structure |
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| Formula |
C26H21F3N2O4S2
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| Molecular Weight |
546.592
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(cc3F)C(O)=O)n2-c2ccc(F)cc2)cc1OC
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| InChI |
InChI=1S/C26H21F3N2O4S2/c1-34-23-8-7-19(11-24(23)35-2)36-13-18-12-30-26(31(18)17-5-3-16(27)4-6-17)37-14-20-21(28)9-15(25(32)33)10-22(20)29/h3-12H,13-14H2,1-2H3,(H,32,33)
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| InChIKey |
VBLWVMZZPNUJQG-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