General Information of the Compound
| Compound ID |
CP0395277
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| Compound Name |
8-[[4-(3-chloropropoxy)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C17H19ClN4O3
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| Molecular Weight |
362.817
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| Canonical SMILES |
Cn1c2nc(Cc3ccc(OCCCCl)cc3)[nH]c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C17H19ClN4O3/c1-21-15-14(16(23)22(2)17(21)24)19-13(20-15)10-11-4-6-12(7-5-11)25-9-3-8-18/h4-7H,3,8-10H2,1-2H3,(H,19,20)
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| InChIKey |
HODQAQNPTXQBAB-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