General Information of the Compound
| Compound ID |
CP0874122
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| Compound Name |
4-[[(5-[[(3,4-Dimethoxyphenyl)sulfanyl]methyl]-1-(4-fluorophenyl)-1H-imidazol-2-yl)sulfanyl]methyl]-3,5-difluoro-N-[3-(trimethylazaniumyl)propyl]benzene-1-sulfonamide trifluoroacetate
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| Structure |
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| Formula |
C33H36F6N4O6S3
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| Molecular Weight |
794.862
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)NCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C31H36F3N4O4S3.C2HF3O2/c1-38(2,3)14-6-13-36-45(39,40)25-16-27(33)26(28(34)17-25)20-44-31-35-18-23(37(31)22-9-7-21(32)8-10-22)19-43-24-11-12-29(41-4)30(15-24)42-5;3-2(4,5)1(6)7/h7-12,15-18,36H,6,13-14,19-20H2,1-5H3;(H,6,7)/q+1;/p-1
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| InChIKey |
GVZGOSFJBNSEFH-UHFFFAOYSA-M
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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