General Information of the Compound
| Compound ID |
CP0394406
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| Compound Name |
4-[4-[2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetyl]piperazin-1-yl]benzonitrile
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| Structure |
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| Formula |
C27H26N6O4
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| Molecular Weight |
498.543
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| Canonical SMILES |
Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C27H26N6O4/c1-30-23-15-22(29-25(23)26(35)31(2)27(30)36)19-5-9-21(10-6-19)37-17-24(34)33-13-11-32(12-14-33)20-7-3-18(16-28)4-8-20/h3-10,15,29H,11-14,17H2,1-2H3
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| InChIKey |
UEQUPTZSDGBOJI-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