General Information of the Compound
| Compound ID |
CP0380266
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| Compound Name |
2-(3,4-Difluoro-phenyl)-N-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-acetamide
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| Structure |
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| Formula |
C23H25F2N7O3
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| Molecular Weight |
485.495
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2ccc(F)c(F)c2)nn1C
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| InChI |
InChI=1S/C23H25F2N7O3/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-12-17(29-30(16)3)26-18(33)11-13-6-7-14(24)15(25)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,27,28)(H,26,29,33)
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| InChIKey |
YAQACJJXWPVJDC-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