General Information of the Compound
| Compound ID |
CP0116394
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| Compound Name |
1-(8-tert-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxy-phenyl)-urea
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| Structure |
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| Formula |
C22H22N8O3
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| Molecular Weight |
446.471
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| Canonical SMILES |
COc1ccc(NC(=O)Nc2nc3nn(cc3c3nc(nn23)-c2ccco2)C(C)(C)C)cc1
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| InChI |
InChI=1S/C22H22N8O3/c1-22(2,3)29-12-15-17(27-29)25-20(26-21(31)23-13-7-9-14(32-4)10-8-13)30-19(15)24-18(28-30)16-6-5-11-33-16/h5-12H,1-4H3,(H2,23,25,26,27,31)
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| InChIKey |
KFCJVCKIWKNMNB-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