General Information of the Compound
| Compound ID |
CP0387534
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| Compound Name |
8-(4-(4-(4-chlorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,6(3H,7H)-dione
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| Synonyms |
1027513-54-7
8-(4-(4-(4-chlorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,6(3H,7H)-dione
8-(4-(4-(4-chlorobenzyl)piperazine-1-sulfonyl)phenyl)-1-propylxanthine
8-[4-[4-(4-Chlorobenzyl)piperazide-1-sulfonyl)phenyl]]-1-propylxanthine
AKOS024457473
B7313
BDBM50268129
CHEMBL482436
GTPL6561
J-000778
MolPort-023-276-691
PSB 0788
PSB-0788
PSB0788
SCHEMBL16099412
ZINC49867711
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| Structure |
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| Formula |
C25H27ClN6O4S
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| Molecular Weight |
543.049
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
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| InChI |
InChI=1S/C25H27ClN6O4S/c1-2-11-32-24(33)21-23(29-25(32)34)28-22(27-21)18-5-9-20(10-6-18)37(35,36)31-14-12-30(13-15-31)16-17-3-7-19(26)8-4-17/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,34)
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| InChIKey |
JQZJACVYMPKVDS-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
Clinical Information about the Compound