General Information of the Compound
| Compound ID |
CP0457871
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| Compound Name |
8-(1-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C21H18ClN7O3
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| Molecular Weight |
451.874
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2cc(on2)-c2ccc(Cl)cc2)c1
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| InChI |
InChI=1S/C21H18ClN7O3/c1-2-7-29-20(30)17-19(26-21(29)31)25-18(24-17)13-9-23-28(10-13)11-15-8-16(32-27-15)12-3-5-14(22)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,24,25)(H,26,31)
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| InChIKey |
KFTSTPKLPSPVSO-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