General Information of the Compound
| Compound ID |
CP0436670
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| Compound Name |
8-{5-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-2-methyl-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
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| Structure |
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| Formula |
C28H36N8O4
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| Molecular Weight |
548.648
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)N2CCN(Cc3ccccc3)CC2)nn1C
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| InChI |
InChI=1S/C28H36N8O4/c1-4-11-35-26-24(27(38)36(12-5-2)28(35)39)29-25(30-26)21-17-22(31-32(21)3)40-19-23(37)34-15-13-33(14-16-34)18-20-9-7-6-8-10-20/h6-10,17H,4-5,11-16,18-19H2,1-3H3,(H,29,30)
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| InChIKey |
IUAQQIVTXLHHSH-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