General Information of the Compound
| Compound ID |
CP0855037
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| Compound Name |
2-Ethyl-3-ethylsulfanylcarbonyl-1-methyl-6-phenyl-5-propoxycarbonyl-4-propyl-pyridinium iodide
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| Structure |
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| Formula |
C24H32INO3S
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| Molecular Weight |
541.495
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| Canonical SMILES |
CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
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| InChI |
InChI=1S/C24H32NO3S.HI/c1-6-13-18-20(24(27)29-9-4)19(8-3)25(5)22(17-14-11-10-12-15-17)21(18)23(26)28-16-7-2;/h10-12,14-15H,6-9,13,16H2,1-5H3;1H/q+1;/p-1
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| InChIKey |
NZEOLXQTRIXHFL-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3