General Information of the Compound
| Compound ID |
CP0453740
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| Compound Name |
8-(1-(4-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C22H23F3N6O2
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| Molecular Weight |
460.46
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(Cc2ccc(cc2)C(F)(F)F)c1
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| InChI |
InChI=1S/C22H23F3N6O2/c1-3-9-30-19-17(20(32)31(10-4-2)21(30)33)27-18(28-19)15-11-26-29(13-15)12-14-5-7-16(8-6-14)22(23,24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,27,28)
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| InChIKey |
HKRQXRVFKQBLQK-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