General Information of the Compound
| Compound ID |
CP0901431
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| Compound Name |
(3-{4-[5-[(3,4-Dimethoxy-phenyl)-methylamino]-1-(4-fluoro-phenyl)-1H-imidazol-2-ylsulfanylmethyl]-3,5-difluoro-phenyl}-prop-2-ynyl)-trimethylammonium iodide
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| Structure |
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| Formula |
C31H32F3IN4O2S
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| Molecular Weight |
708.588
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| Canonical SMILES |
COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[I-]
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| InChI |
InChI=1S/C31H32F3N4O2S.HI/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4;/h9-14,16-19H,15,20H2,1-6H3;1H/q+1;/p-1
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| InChIKey |
NIERUOACYBGPDK-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