General Information of the Compound
| Compound ID |
CP0853889
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| Compound Name |
4-(7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)piperazin-1-ium 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C14H15F3N8O3
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| Molecular Weight |
400.321
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| Canonical SMILES |
Nc1nc(N2CCNCC2)nc2nc(-c3ccco3)nn12.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C12H14N8O.C2HF3O2/c13-10-16-11(19-5-3-14-4-6-19)17-12-15-9(18-20(10)12)8-2-1-7-21-8;3-2(4,5)1(6)7/h1-2,7,14H,3-6H2,(H2,13,15,16,17,18);(H,6,7)
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| InChIKey |
BCQQKKPHHRWUIR-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b