General Information of the Compound
| Compound ID |
CP0397004
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| Compound Name |
N-(4-bromophenyl)-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 |
C25H26BrN5O5
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| Molecular Weight |
556.417
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| Canonical SMILES |
CCn1c(=O)n(CCCOC)c2nc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
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| InChI |
InChI=1S/C25H26BrN5O5/c1-3-30-24(33)21-23(31(25(30)34)13-4-14-35-2)29-22(28-21)16-5-11-19(12-6-16)36-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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| InChIKey |
TYIPNKRSYTVPNP-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