General Information of the Compound
| Compound ID |
CP0375834
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| Compound Name |
N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
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| Structure |
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| Formula |
C31H32F3N7O4
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| Molecular Weight |
623.636
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2ccc(OCc3ccccc3C(F)(F)F)cc2)nn1C
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| InChI |
InChI=1S/C31H32F3N7O4/c1-4-14-40-28-26(29(43)41(15-5-2)30(40)44)36-27(37-28)23-17-24(38-39(23)3)35-25(42)16-19-10-12-21(13-11-19)45-18-20-8-6-7-9-22(20)31(32,33)34/h6-13,17H,4-5,14-16,18H2,1-3H3,(H,36,37)(H,35,38,42)
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| InChIKey |
UGLKCRFKQYPIAS-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