General Information of the Compound
| Compound ID |
CP0905099
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| Compound Name |
2-(4-(3-(5-Amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7yl)propyl)phenoxy)-N-(4-aminobutyl)acetamide
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| Structure |
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| Formula |
C25H29N9O3
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| Molecular Weight |
503.567
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| Canonical SMILES |
NCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
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| InChI |
InChI=1S/C25H29N9O3/c26-11-1-2-12-28-21(35)16-37-18-9-7-17(8-10-18)5-3-13-33-23-19(15-29-33)24-30-22(20-6-4-14-36-20)32-34(24)25(27)31-23/h4,6-10,14-15H,1-3,5,11-13,16,26H2,(H2,27,31)(H,28,35)
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| InChIKey |
ZLNSJZCPMMZNSC-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: PT01279, Adenosine receptor A3