General Information of the Compound
| Compound ID |
CP0451918
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| Compound Name |
1-(3-Chloro-phenyl)-3-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-urea
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| Structure |
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| Formula |
C22H25ClN8O3
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| Molecular Weight |
484.948
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Nc2cccc(Cl)c2)nn1C
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| InChI |
InChI=1S/C22H25ClN8O3/c1-4-9-30-19-17(20(32)31(10-5-2)22(30)34)26-18(27-19)15-12-16(28-29(15)3)25-21(33)24-14-8-6-7-13(23)11-14/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,26,27)(H2,24,25,28,33)
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| InChIKey |
YQJWOSTYLHWUIF-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