General Information of the Compound
| Compound ID |
CP0102757
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| Compound Name |
1-(3-Chloro-phenyl)-3-{2-furan-2-yl-8-[2-(2,4,5-tribromo-phenyl)-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 |
C25H16Br3ClN8O2
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| Molecular Weight |
735.622
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| Canonical SMILES |
Clc1cccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c3nc(nn23)-c2ccco2)c1
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| InChI |
InChI=1S/C25H16Br3ClN8O2/c26-17-11-19(28)18(27)9-13(17)6-7-36-12-16-21(34-36)32-24(33-25(38)30-15-4-1-3-14(29)10-15)37-23(16)31-22(35-37)20-5-2-8-39-20/h1-5,8-12H,6-7H2,(H2,30,32,33,34,38)
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| InChIKey |
WMUVQLDTRXROGS-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