General Information of the Compound
| Compound ID |
CP0378475
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| Compound Name |
3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C25H29N7O4
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| Molecular Weight |
491.552
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC2CN(C(=O)C2)c2ccc(OC)cc2)c1
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| InChI |
InChI=1S/C25H29N7O4/c1-4-10-31-24(34)21-23(30(5-2)25(31)35)28-22(27-21)17-12-26-29(15-17)13-16-11-20(33)32(14-16)18-6-8-19(36-3)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,27,28)
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| InChIKey |
WQMYRNFZGIEUNQ-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