General Information of the Compound
| Compound ID |
CP0420869
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| Compound Name |
8-[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-3-ethyl-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C26H29ClN6O4S
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| Molecular Weight |
557.076
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C26H29ClN6O4S/c1-3-13-33-25(34)22-24(32(4-2)26(33)35)29-23(28-22)18-5-11-21(12-6-18)38(36,37)31-16-14-30(15-17-31)20-9-7-19(27)8-10-20/h5-12H,3-4,13-17H2,1-2H3,(H,28,29)
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| InChIKey |
XLLICFZBPTYQNU-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