General Information of the Compound
| Compound ID |
CP0904540
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| Compound Name |
2-[3-[4-[[5-(3,4-Dimethoxy-N-methyl-anilino)-1-(4-fluorophenyl)-imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-phenoxy]propyl-(2-sulfonatoethyl)amino]ethanesulfonate-diammonium
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| Structure |
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| Formula |
C32H43F3N6O9S3
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| Molecular Weight |
808.924
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| Canonical SMILES |
COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N.N
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| InChI |
InChI=1S/C32H37F3N4O9S3.2H3N/c1-37(24-9-10-29(46-2)30(17-24)47-3)31-20-36-32(39(31)23-7-5-22(33)6-8-23)49-21-26-27(34)18-25(19-28(26)35)48-14-4-11-38(12-15-50(40,41)42)13-16-51(43,44)45;;/h5-10,17-20H,4,11-16,21H2,1-3H3,(H,40,41,42)(H,43,44,45);2*1H3
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| InChIKey |
JZNRCJHCZVFOEX-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