General Information of the Compound
| Compound ID |
CP0496331
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| Compound Name |
8-[5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]-2-methylpyrazol-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C24H24ClF3N8O3
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| Molecular Weight |
564.956
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3cc(cc(Cl)c3[nH]2)C(F)(F)F)nn1C
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| InChI |
InChI=1S/C24H24ClF3N8O3/c1-4-6-35-21-19(22(37)36(7-5-2)23(35)38)31-20(32-21)15-10-17(33-34(15)3)39-11-16-29-14-9-12(24(26,27)28)8-13(25)18(14)30-16/h8-10H,4-7,11H2,1-3H3,(H,29,30)(H,31,32)
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| InChIKey |
WKXKCXMIZAUYBL-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