General Information of the Compound
| Compound ID |
CP0403757
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| Compound Name |
8-[4-(phenylethylamidosulfonyl)phenyl]-1,3-dimethylxanthine
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| Structure |
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| Formula |
C21H21N5O4S
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| Molecular Weight |
439.497
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| Canonical SMILES |
Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(cc1)S(=O)(=O)NCCc1ccccc1
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| InChI |
InChI=1S/C21H21N5O4S/c1-25-19-17(20(27)26(2)21(25)28)23-18(24-19)15-8-10-16(11-9-15)31(29,30)22-13-12-14-6-4-3-5-7-14/h3-11,22H,12-13H2,1-2H3,(H,23,24)
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| InChIKey |
BQORHOPXTSANCX-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