General Information of the Compound
| Compound ID |
CP0552737
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| Compound Name |
4-[(1E,3E)-4-[1-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C39H40F4N4O3
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| Molecular Weight |
688.766
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| Canonical SMILES |
[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCOc3ccc(-c4nc5c(C)c(F)ccc5[nH]4)c(C)c3)c(C)c2)cc1
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| InChI |
InChI=1S/C37H40FN4O.C2HF3O2/c1-25-22-32(16-17-33(25)37-39-35-19-18-34(38)28(4)36(35)40-37)43-21-9-20-42-26(2)23-30(24-27(42)3)11-8-7-10-29-12-14-31(15-13-29)41(5)6;3-2(4,5)1(6)7/h7-8,10-19,22-24H,9,20-21H2,1-6H3,(H,39,40);(H,6,7)/q+1;/p-1
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| InChIKey |
ZPJAJZBVYAPYOK-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: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor