General Information of the Compound
| Compound ID |
CP0430510
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| Compound Name |
4-{2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetylamino}-benzoic acid
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| Synonyms |
AS 95
AS-95
AS95
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| Structure |
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| Formula |
C24H27N7O6
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| Molecular Weight |
509.523
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(cc2)C(O)=O)nn1C
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| InChI |
InChI=1S/C24H27N7O6/c1-4-10-30-21-19(22(33)31(11-5-2)24(30)36)26-20(27-21)16-12-18(28-29(16)3)37-13-17(32)25-15-8-6-14(7-9-15)23(34)35/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)(H,34,35)
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| InChIKey |
JTHIYDNBNYRAEL-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