General Information of the Compound
| Compound ID |
CP0423094
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| Compound Name |
3-[4-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]butylamino]-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 |
C46H55F6N5O7
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| Molecular Weight |
903.962
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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+](CCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c(C)c2)cc1
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| InChI |
InChI=1S/C42H53N5O3.2C2HF3O2/c1-32-28-35(15-7-6-14-34-18-20-37(21-19-34)45(3)4)29-33(2)47(32)26-11-8-22-43-39-40(42(49)41(39)48)44-23-13-27-50-38-17-12-16-36(30-38)31-46-24-9-5-10-25-46;2*3-2(4,5)1(6)7/h6-7,12,14-21,28-30H,5,8-11,13,22-27,31H2,1-4H3,(H-,43,44,48,49);2*(H,6,7)
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| InChIKey |
NKXKKEVFDGFYIA-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