General Information of the Compound
| Compound ID |
CP0424439
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| Compound Name |
8-[4-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C30H38N6O7S
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| Molecular Weight |
626.736
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(OCCOCCOC)cc2)CC1
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| InChI |
InChI=1S/C30H38N6O7S/c1-3-12-36-29(37)26-28(33-30(36)38)32-27(31-26)23-6-10-25(11-7-23)44(39,40)35-15-13-34(14-16-35)21-22-4-8-24(9-5-22)43-20-19-42-18-17-41-2/h4-11H,3,12-21H2,1-2H3,(H,31,32)(H,33,38)
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| InChIKey |
GJCIASZFDKSPKP-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