General Information of the Compound
| Compound ID |
CP0866817
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| Compound Name |
2-(4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7yl)propyl)phenoxy)-N-(5-aminopentyl)acetamide
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| Structure |
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| Formula |
C26H31N9O3
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| Molecular Weight |
517.594
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| Canonical SMILES |
NCCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
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| InChI |
InChI=1S/C26H31N9O3/c27-12-2-1-3-13-29-22(36)17-38-19-10-8-18(9-11-19)6-4-14-34-24-20(16-30-34)25-31-23(21-7-5-15-37-21)33-35(25)26(28)32-24/h5,7-11,15-16H,1-4,6,12-14,17,27H2,(H2,28,32)(H,29,36)
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| InChIKey |
PEXLRVNECPFFSB-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: PT01279, Adenosine receptor A3