General Information of the Compound
| Compound ID |
CP0862927
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| Compound Name |
1-(9-Ethylamino-2-furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxy-phenyl)-urea hydrochloride
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| Structure |
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| Formula |
C21H22ClN9O3
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| Molecular Weight |
483.92
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| Canonical SMILES |
CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
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| InChI |
InChI=1S/C21H21N9O3.ClH/c1-4-22-18-15-17(27-29(18)2)25-20(26-21(31)23-12-7-9-13(32-3)10-8-12)30-19(15)24-16(28-30)14-6-5-11-33-14;/h5-11,22H,4H2,1-3H3,(H2,23,25,26,27,31);1H
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| InChIKey |
VQSAFQZSRQDIGJ-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