General Information of the Compound
| Compound ID |
CP0495409
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| Compound Name |
1-Propyl-8-(4-(4-(4-trifluoromethylbenzyl)piperazine-1-sulfonyl)phenyl)-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C26H27F3N6O4S
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| Molecular Weight |
576.601
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(cc2)C(F)(F)F)CC1
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| InChI |
InChI=1S/C26H27F3N6O4S/c1-2-11-35-24(36)21-23(32-25(35)37)31-22(30-21)18-5-9-20(10-6-18)40(38,39)34-14-12-33(13-15-34)16-17-3-7-19(8-4-17)26(27,28)29/h3-10H,2,11-16H2,1H3,(H,30,31)(H,32,37)
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| InChIKey |
RHBLXAUMNGSRMA-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