General Information of the Compound
| Compound ID |
CP0300612
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| Compound Name |
1-Allyl-7-(2-chloro-ethyl)-3-methyl-8-phenyl-3,7-dihydro-purine-2,6-dione
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| Structure |
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| Formula |
C17H17ClN4O2
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| Molecular Weight |
344.802
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| Canonical SMILES |
Cn1c2nc(-c3ccccc3)n(CCCl)c2c(=O)n(CC=C)c1=O
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| InChI |
InChI=1S/C17H17ClN4O2/c1-3-10-22-16(23)13-15(20(2)17(22)24)19-14(21(13)11-9-18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
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| InChIKey |
FVAZHKWDYPFKQL-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: PT01278, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b