General Information of the Compound
| Compound ID |
CP0390390
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| Compound Name |
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione
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| Structure |
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| Formula |
C21H18F2N4O3
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| Molecular Weight |
412.396
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| Canonical SMILES |
Cn1c(Cc2c(F)cccc2F)nc2n(Cc3ccco3)c(=O)n(CC=C)c(=O)c12
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| InChI |
InChI=1S/C21H18F2N4O3/c1-3-9-26-20(28)18-19(27(21(26)29)12-13-6-5-10-30-13)24-17(25(18)2)11-14-15(22)7-4-8-16(14)23/h3-8,10H,1,9,11-12H2,2H3
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| InChIKey |
LIMBCJHHZJITSJ-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b