General Information of the Compound
| Compound ID |
CP0486003
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| Compound Name |
1,3-Dipropyl-8-{4-[3-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-5-ylmethoxy]-phenyl}-3,7-dihydro-purine-2,6-dione
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| Structure |
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| Formula |
C27H25F3N6O4
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| Molecular Weight |
554.529
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCc2nc(no2)-c2ccccc2C(F)(F)F)cc1
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| InChI |
InChI=1S/C27H25F3N6O4/c1-3-13-35-24-21(25(37)36(14-4-2)26(35)38)32-22(33-24)16-9-11-17(12-10-16)39-15-20-31-23(34-40-20)18-7-5-6-8-19(18)27(28,29)30/h5-12H,3-4,13-15H2,1-2H3,(H,32,33)
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| InChIKey |
RZLNRVRBNKCEQR-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