General Information of the Compound
| Compound ID |
CP0444319
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| Compound Name |
1-isobutyl-8-(1-((5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C22H19F3N8O3
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| Molecular Weight |
500.441
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| Canonical SMILES |
CC(C)Cn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2noc(n2)-c2ccc(cc2)C(F)(F)F)c1
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| InChI |
InChI=1S/C22H19F3N8O3/c1-11(2)8-33-20(34)16-18(30-21(33)35)29-17(28-16)13-7-26-32(9-13)10-15-27-19(36-31-15)12-3-5-14(6-4-12)22(23,24)25/h3-7,9,11H,8,10H2,1-2H3,(H,28,29)(H,30,35)
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| InChIKey |
DLJCOAYSXAVQNE-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