General Information of the Compound
| Compound ID |
CP0457867
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| Compound Name |
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1-isobutyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C20H19F3N6O2
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| Molecular Weight |
432.406
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| Canonical SMILES |
CC(C)Cn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1
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| InChI |
InChI=1S/C20H19F3N6O2/c1-11(2)8-29-18(30)15-17(27-19(29)31)26-16(25-15)13-7-24-28(10-13)9-12-4-3-5-14(6-12)20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H,25,26)(H,27,31)
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| InChIKey |
WALBISMSNYUHII-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