General Information of the Compound
| Compound ID |
CP0923306
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| Compound Name |
3-[4-[[5-(3,4-Dimethoxy-N-methyl-anilino)-1-(4-fluorophenyl)-imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-phenoxy]propane-1-sulfonate-ammonium
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| Structure |
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| Formula |
C28H31F3N4O6S2
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| Molecular Weight |
640.706
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| Canonical SMILES |
COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N
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| InChI |
InChI=1S/C28H28F3N3O6S2.H3N/c1-33(20-9-10-25(38-2)26(13-20)39-3)27-16-32-28(34(27)19-7-5-18(29)6-8-19)41-17-22-23(30)14-21(15-24(22)31)40-11-4-12-42(35,36)37;/h5-10,13-16H,4,11-12,17H2,1-3H3,(H,35,36,37);1H3
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| InChIKey |
LMCLZDDAMNYNMJ-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