General Information of the Compound
| Compound ID |
CP0403602
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| Compound Name |
8-[2-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrazol-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C24H25F3N8O3
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| Molecular Weight |
530.511
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(cc3[nH]2)C(F)(F)F)nn1C
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| InChI |
InChI=1S/C24H25F3N8O3/c1-4-8-34-21-19(22(36)35(9-5-2)23(34)37)30-20(31-21)16-11-18(32-33(16)3)38-12-17-28-14-7-6-13(24(25,26)27)10-15(14)29-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,28,29)(H,30,31)
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| InChIKey |
VTNFCZODLYWAOK-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