General Information of the Compound
| Compound ID |
CP0492853
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| Compound Name |
4-{3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxymethyl]-[1,2,4]oxadiazol-5-yl}-benzonitrile
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| Structure |
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| Formula |
C27H25N7O4
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| Molecular Weight |
511.542
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCc2noc(n2)-c2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C27H25N7O4/c1-3-13-33-24-22(26(35)34(14-4-2)27(33)36)30-23(31-24)18-9-11-20(12-10-18)37-16-21-29-25(38-32-21)19-7-5-17(15-28)6-8-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,30,31)
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| InChIKey |
HOUSHONDWSCQEU-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