General Information of the Compound
| Compound ID |
CP0870387
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| Compound Name |
3-(2-{2-[3-(2-Furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2,4]-triazolo[1,5-c]pyrimidin-5-ylamino)propoxy]ethoxy}ethoxy)propyl-ammonium chloride
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| Structure |
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| Formula |
C21H31ClN8O4
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| Molecular Weight |
494.984
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| Canonical SMILES |
Cl.Cn1cc2c(nc(NCCCOCCOCCOCCCN)n3nc(-c4ccco4)nc23)n1
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| InChI |
InChI=1S/C21H30N8O4.ClH/c1-28-15-16-18(26-28)25-21(29-20(16)24-19(27-29)17-5-2-10-33-17)23-7-4-9-31-12-14-32-13-11-30-8-3-6-22;/h2,5,10,15H,3-4,6-9,11-14,22H2,1H3,(H,23,25,26);1H
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| InChIKey |
NRPAURGBNRURSS-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