General Information of the Compound
| Compound ID |
CP0482644
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| Compound Name |
8-[4-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C27H32N6O6S
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| Molecular Weight |
568.656
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(OCCO)cc2)CC1
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| InChI |
InChI=1S/C27H32N6O6S/c1-2-11-33-26(35)23-25(30-27(33)36)29-24(28-23)20-5-9-22(10-6-20)40(37,38)32-14-12-31(13-15-32)18-19-3-7-21(8-4-19)39-17-16-34/h3-10,34H,2,11-18H2,1H3,(H,28,29)(H,30,36)
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| InChIKey |
QOXSIKXSBXZICW-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