General Information of the Compound
| Compound ID |
CP0399759
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| Compound Name |
N-(3,4-dimethylphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
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| Structure |
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| Formula |
C25H31N7O3
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| Molecular Weight |
477.569
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(C)n(CC(=O)Nc2ccc(C)c(C)c2)n1
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| InChI |
InChI=1S/C25H31N7O3/c1-6-10-30-23-21(24(34)31(11-7-2)25(30)35)27-22(28-23)19-13-17(5)32(29-19)14-20(33)26-18-9-8-15(3)16(4)12-18/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,33)(H,27,28)
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| InChIKey |
RDNMTICICNRNCM-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
Protein ID: PT01279, Adenosine receptor A3