General Information of the Compound
| Compound ID |
CP0437629
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| Compound Name |
8-[3-(1H-benzimidazol-2-ylmethoxy)-1,2-oxazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C22H23N7O4
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| Molecular Weight |
449.471
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccccc3[nH]2)no1
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| InChI |
InChI=1S/C22H23N7O4/c1-3-9-28-20-18(21(30)29(10-4-2)22(28)31)25-19(26-20)15-11-17(27-33-15)32-12-16-23-13-7-5-6-8-14(13)24-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,24)(H,25,26)
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| InChIKey |
BFWGUIMAVHGBDL-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