General Information of the Compound
| Compound ID |
CP0474811
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| Compound Name |
7-(2,6-difluorobenzyl)-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C22H21F2N5O3
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| Molecular Weight |
441.438
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| Canonical SMILES |
COCCNc1ncc2n(Cc3c(F)cccc3F)c(=O)n(-c3cccc(OC)c3)c2n1
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| InChI |
InChI=1S/C22H21F2N5O3/c1-31-10-9-25-21-26-12-19-20(27-21)29(14-5-3-6-15(11-14)32-2)22(30)28(19)13-16-17(23)7-4-8-18(16)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26,27)
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| InChIKey |
JVPIASFXOWDRKZ-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