General Information of the Compound
| Compound ID |
CP0373142
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| Compound Name |
8-(1-benzylpyrazol-4-yl)-1-(cyclopropylmethyl)-3-ethyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C21H22N6O2
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| Molecular Weight |
390.447
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| Canonical SMILES |
CCn1c2nc([nH]c2c(=O)n(CC2CC2)c1=O)-c1cnn(Cc2ccccc2)c1
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| InChI |
InChI=1S/C21H22N6O2/c1-2-26-19-17(20(28)27(21(26)29)12-15-8-9-15)23-18(24-19)16-10-22-25(13-16)11-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,23,24)
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| InChIKey |
XQHOPTYJMROILQ-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