General Information of the Compound
| Compound ID |
CP0139904
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| Compound Name |
1-(3-Chloro-phenyl)-3-[2-furan-2-yl-8-(2-naphthalen-1-yl-ethyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-urea
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| Structure |
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| Formula |
C29H21ClN8O2
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| Molecular Weight |
548.994
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| Canonical SMILES |
Clc1cccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c3nc(nn23)-c2ccco2)c1
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| InChI |
InChI=1S/C29H21ClN8O2/c30-20-9-4-10-21(16-20)31-29(39)34-28-33-25-23(27-32-26(36-38(27)28)24-12-5-15-40-24)17-37(35-25)14-13-19-8-3-7-18-6-1-2-11-22(18)19/h1-12,15-17H,13-14H2,(H2,31,33,34,35,39)
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| InChIKey |
GQCGUWPDYGWRML-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