General Information of the Compound
| Compound ID |
CP0377679
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| Compound Name |
8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phenyl)-1-prop-2-ynyl-3,7-dihydropurine-2,6-dione
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| Structure |
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| Formula |
C24H21ClN6O4S
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| Molecular Weight |
524.99
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| Canonical SMILES |
Clc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1nc2[nH]c(=O)n(CC#C)c(=O)c2[nH]1
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| InChI |
InChI=1S/C24H21ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h1,3-10H,11-15H2,(H,26,27)(H,28,33)
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| InChIKey |
WVZOHGLIFIHKRP-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