General Information of the Compound
| Compound ID |
CP0387806
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| Compound Name |
8-(4-(4-(3-Chlorobenzyl)piperazine-1-sulfonyl)phenyl)-1-ethyl-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C24H25ClN6O4S
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| Molecular Weight |
529.022
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| Canonical SMILES |
CCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1
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| InChI |
InChI=1S/C24H25ClN6O4S/c1-2-31-23(32)20-22(28-24(31)33)27-21(26-20)17-6-8-19(9-7-17)36(34,35)30-12-10-29(11-13-30)15-16-4-3-5-18(25)14-16/h3-9,14H,2,10-13,15H2,1H3,(H,26,27)(H,28,33)
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| InChIKey |
DRQZZNDGMBNKEV-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: PT01279, Adenosine receptor A3