General Information of the Compound
| Compound ID |
CP0851744
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| Compound Name |
4-((4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)methyl)benzenesulfonic acid, ammonia salt
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| Structure |
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| Formula |
C26H26N8O5S
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| Molecular Weight |
562.612
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| Canonical SMILES |
N.Nc1nc2c(cnn2CCCc2ccc(OCc3ccc(S(=O)(=O)O)cc3)cc2)c2nc(-c3ccco3)nn12
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| InChI |
InChI=1S/C26H23N7O5S.H3N/c27-26-30-24-21(25-29-23(31-33(25)26)22-4-2-14-37-22)15-28-32(24)13-1-3-17-5-9-19(10-6-17)38-16-18-7-11-20(12-8-18)39(34,35)36;/h2,4-12,14-15H,1,3,13,16H2,(H2,27,30)(H,34,35,36);1H3
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| InChIKey |
UDDXKIDJCAIDIF-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: PT06256, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3