General Information of the Compound
| Compound ID |
CP0376110
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| Compound Name |
8-(1-((5-(2-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C24H24ClN7O3
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| Molecular Weight |
493.955
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(Cc2cc(on2)-c2ccccc2Cl)c1
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| InChI |
InChI=1S/C24H24ClN7O3/c1-3-9-31-22-20(23(33)32(10-4-2)24(31)34)27-21(28-22)15-12-26-30(13-15)14-16-11-19(35-29-16)17-7-5-6-8-18(17)25/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,27,28)
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| InChIKey |
LZJYHGFREOFXEY-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