General Information of the Compound
| Compound ID |
CP0424466
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| Compound Name |
8-[4-[4-[(3-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C25H27BrN6O4S
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| Molecular Weight |
587.5
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1
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| InChI |
InChI=1S/C25H27BrN6O4S/c1-2-10-32-24(33)21-23(29-25(32)34)28-22(27-21)18-6-8-20(9-7-18)37(35,36)31-13-11-30(12-14-31)16-17-4-3-5-19(26)15-17/h3-9,15H,2,10-14,16H2,1H3,(H,27,28)(H,29,34)
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| InChIKey |
PLUQLUVHIZUZDQ-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT04823, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3