General Information of the Compound
| Compound ID |
CP0416402
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| Compound Name |
4-[(1E,3E)-4-[1-[3-[2-(1H-imidazol-5-yl)ethylamino]propyl]-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 |
C33H38F9N5O6
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| Molecular Weight |
771.678
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCNCCc3c[nH]cn3)c(C)c2)cc1
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| InChI |
InChI=1S/C27H36N5.3C2HF3O2/c1-22-18-25(9-6-5-8-24-10-12-27(13-11-24)31(3)4)19-23(2)32(22)17-7-15-28-16-14-26-20-29-21-30-26;3*3-2(4,5)1(6)7/h5-6,8-13,18-21,28H,7,14-17H2,1-4H3,(H,29,30);3*(H,6,7)/q+1;;;/p-1
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| InChIKey |
DXASFIGPOLGSCF-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