General Information of the Compound
| Compound ID |
CP0448526
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| Compound Name |
N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
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| Structure |
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| Formula |
C23H26N8O5
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| Molecular Weight |
494.512
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2ccc(cc2)[N+]([O-])=O)nn1C
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| InChI |
InChI=1S/C23H26N8O5/c1-4-10-29-21-19(22(33)30(11-5-2)23(29)34)25-20(26-21)16-13-17(27-28(16)3)24-18(32)12-14-6-8-15(9-7-14)31(35)36/h6-9,13H,4-5,10-12H2,1-3H3,(H,25,26)(H,24,27,32)
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| InChIKey |
CZRZVSVOZFBPBD-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