General Information of the Compound
| Compound ID |
CP0873015
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| Compound Name |
2-(2-(2-(7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethoxy)ethoxy)ethanaminium 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C16H21F3N8O5
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| Molecular Weight |
462.389
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| Canonical SMILES |
NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C14H20N8O3.C2HF3O2/c15-3-6-23-8-9-24-7-4-17-13-19-12(16)22-14(20-13)18-11(21-22)10-2-1-5-25-10;3-2(4,5)1(6)7/h1-2,5H,3-4,6-9,15H2,(H3,16,17,18,19,20,21);(H,6,7)
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| InChIKey |
KGDLLISPKXHEEU-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