General Information of the Compound
| Compound ID |
CP0420822
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| Compound Name |
8-[4-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C25H26BrFN6O4S
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| Molecular Weight |
605.49
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(Br)c(F)c2)CC1
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| InChI |
InChI=1S/C25H26BrFN6O4S/c1-2-9-33-24(34)21-23(30-25(33)35)29-22(28-21)17-4-6-18(7-5-17)38(36,37)32-12-10-31(11-13-32)15-16-3-8-19(26)20(27)14-16/h3-8,14H,2,9-13,15H2,1H3,(H,28,29)(H,30,35)
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| InChIKey |
OTBMQUFAMUDIIY-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