General Information of the Compound
| Compound ID |
CP0437400
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| Compound Name |
3-[7-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]heptylamino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C49H61F6N5O7
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| Molecular Weight |
946.043
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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+](CCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c(C)c2)cc1
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| InChI |
InChI=1S/C45H59N5O3.2C2HF3O2/c1-35-31-38(18-10-9-17-37-21-23-40(24-22-37)48(3)4)32-36(2)50(35)29-14-7-5-6-11-25-46-42-43(45(52)44(42)51)47-26-16-30-53-41-20-15-19-39(33-41)34-49-27-12-8-13-28-49;2*3-2(4,5)1(6)7/h9-10,15,17-24,31-33H,5-8,11-14,16,25-30,34H2,1-4H3,(H-,46,47,51,52);2*(H,6,7)
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| InChIKey |
OAVRHILPUHUKOZ-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: PT01357, Histamine H2 receptor