General Information of the Compound
| Compound ID |
CP0847039
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| Compound Name |
4-[3-(2-furan-2-yl-8-methy-8H-pyrazolo[4,3-e][1,2,4]triazolo-[1,5-c]pyrimidin-5-yl)-ureido]-N-methylpyridinium iodide
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| Structure |
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| Formula |
C18H16IN9O2
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| Molecular Weight |
517.291
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| Canonical SMILES |
Cn1cc2c(nc(NC(=O)Nc3cc[n+](C)cc3)n3nc(-c4ccco4)nc23)n1.[I-]
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| InChI |
InChI=1S/C18H15N9O2.HI/c1-25-7-5-11(6-8-25)19-18(28)22-17-21-14-12(10-26(2)23-14)16-20-15(24-27(16)17)13-4-3-9-29-13;/h3-10H,1-2H3,(H,21,22,23,28);1H
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| InChIKey |
DUGNQDJUEKRILU-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3