General Information of the Compound
| Compound ID |
CP0372541
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| Compound Name |
N-(4-cyanophenyl)-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 |
C26H26N6O5
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| Molecular Weight |
502.531
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| Canonical SMILES |
CCn1c(=O)n(CCCOC)c2nc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C26H26N6O5/c1-3-31-25(34)22-24(32(26(31)35)13-4-14-36-2)30-23(29-22)18-7-11-20(12-8-18)37-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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| InChIKey |
IGNMITXEGXOEGD-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
Protein ID: PT01279, Adenosine receptor A3