General Information of the Compound
| Compound ID |
CP0851682
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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,N-bis[3-(trimethylazaniumyl)propyl]benzene 1-sulfonamide bis(trifluoroacetate)
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| Structure |
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| Formula |
C41H50F9N5O8S3
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| Molecular Weight |
1008.061
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C37H50F3N5O4S3.2C2HF3O2/c1-44(2,3)19-9-17-42(18-10-20-45(4,5)6)52(46,47)31-22-33(39)32(34(40)23-31)26-51-37-41-24-29(43(37)28-13-11-27(38)12-14-28)25-50-30-15-16-35(48-7)36(21-30)49-8;2*3-2(4,5)1(6)7/h11-16,21-24H,9-10,17-20,25-26H2,1-8H3;2*(H,6,7)/q+2;;/p-2
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| InChIKey |
IWXUFFLJNSEMGZ-UHFFFAOYSA-L
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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