General Information of the Compound
| Compound ID |
CP0436501
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| Compound Name |
1-(cyclopropylmethyl)-3-ethyl-8-[1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]-7H-purine-2,6-dione
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| Structure |
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| Formula |
C20H18F3N7O2
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| Molecular Weight |
445.405
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| Canonical SMILES |
CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(c1)-c1ccc(nc1)C(F)(F)F
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| InChI |
InChI=1S/C20H18F3N7O2/c1-2-28-17-15(18(31)29(19(28)32)9-11-3-4-11)26-16(27-17)12-7-25-30(10-12)13-5-6-14(24-8-13)20(21,22)23/h5-8,10-11H,2-4,9H2,1H3,(H,26,27)
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| InChIKey |
OQUMIZKQRHEKML-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