General Information of the Compound
| Compound ID |
CP0474813
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| Compound Name |
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(thiophen-2-yl)ethylamino)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C25H21F2N5O2S
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| Molecular Weight |
493.539
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| Canonical SMILES |
COc1cccc(c1)-n1c2nc(NCCc3cccs3)ncc2n(Cc2c(F)cccc2F)c1=O
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| InChI |
InChI=1S/C25H21F2N5O2S/c1-34-17-6-2-5-16(13-17)32-23-22(14-29-24(30-23)28-11-10-18-7-4-12-35-18)31(25(32)33)15-19-20(26)8-3-9-21(19)27/h2-9,12-14H,10-11,15H2,1H3,(H,28,29,30)
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| InChIKey |
LYNYVXYEWWSYMQ-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