General Information of the Compound
| Compound ID |
CP0391930
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| Compound Name |
ethyl 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
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| Structure |
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| Formula |
C26H30N8O5
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| Molecular Weight |
534.577
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(cc3[nH]2)C(=O)OCC)nn1C
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| InChI |
InChI=1S/C26H30N8O5/c1-5-10-33-23-21(24(35)34(11-6-2)26(33)37)29-22(30-23)18-13-20(31-32(18)4)39-14-19-27-16-9-8-15(12-17(16)28-19)25(36)38-7-3/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,27,28)(H,29,30)
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| InChIKey |
RGFBJSPEJIIMNV-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