General Information of the Compound
| Compound ID |
CP0429618
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| Compound Name |
N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
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| Structure |
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| Formula |
C26H27N7O5
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| Molecular Weight |
517.546
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| Canonical SMILES |
CCn1c(=O)n(CCCOC)c2nc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1
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| InChI |
InChI=1S/C26H27N7O5/c1-3-32-24(35)21-23(33(26(32)36)13-6-14-37-2)31-22(30-21)16-9-11-17(12-10-16)38-15-20(34)29-25-27-18-7-4-5-8-19(18)28-25/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,30,31)(H2,27,28,29,34)
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| InChIKey |
PFHDEXCGRYGQEY-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b