General Information of the Compound
| Compound ID |
CP0264647
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| Compound Name |
1-(3-Chloro-phenyl)-3-[2-furan-2-yl-8-(3-methyl-butyl)-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 |
C22H21ClN8O2
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| Molecular Weight |
464.917
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| Canonical SMILES |
CC(C)CCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C22H21ClN8O2/c1-13(2)8-9-30-12-16-18(28-30)26-21(27-22(32)24-15-6-3-5-14(23)11-15)31-20(16)25-19(29-31)17-7-4-10-33-17/h3-7,10-13H,8-9H2,1-2H3,(H2,24,26,27,28,32)
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| InChIKey |
SFQLGHQUUPLEHJ-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