General Information of the Compound
| Compound ID |
CP0416437
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| Compound Name |
4-[(1E,3E)-4-[1-[5-(1H-imidazol-5-yl)pentyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C31H36F6N4O4
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| Molecular Weight |
642.641
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| Canonical SMILES |
OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCCCc3c[nH]cn3)c(C)c2)cc1
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| InChI |
InChI=1S/C27H35N4.2C2HF3O2/c1-22-18-25(11-8-7-10-24-13-15-27(16-14-24)30(3)4)19-23(2)31(22)17-9-5-6-12-26-20-28-21-29-26;2*3-2(4,5)1(6)7/h7-8,10-11,13-16,18-21H,5-6,9,12,17H2,1-4H3,(H,28,29);2*(H,6,7)/q+1;;/p-1
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| InChIKey |
APWOSIJGLAZRMM-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: PT01206, Histamine H1 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay