General Information of the Compound
| Compound ID |
CP0882701
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| Compound Name |
8-(4-(3-methyl-4-phenylpiperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C25H28N6O4S
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| Molecular Weight |
508.604
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)C(C)C4)cc3)[nH]c2c1=O
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| InChI |
InChI=1S/C25H28N6O4S/c1-3-13-31-24(32)21-23(28-25(31)33)27-22(26-21)18-9-11-20(12-10-18)36(34,35)29-14-15-30(17(2)16-29)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3,(H,26,27)(H,28,33)
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| InChIKey |
XKSNOWLSDJNHMP-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