General Information of the Compound
| Compound ID |
CP0483424
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| Compound Name |
5-(1-(2-Acetamidoethyl)-1H-1,2,3-triazol-4-yl)-N-(2-(2-(4-(3-(5-amino-2-(furan-2-yl)-7Hpyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)acetamido)ethyl)pentanamide
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| Structure |
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| Formula |
C34H41N13O5
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| Molecular Weight |
711.788
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| Canonical SMILES |
CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)cc2)nn1
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| InChI |
InChI=1S/C34H41N13O5/c1-23(48)36-16-18-45-21-25(42-44-45)7-2-3-9-29(49)37-14-15-38-30(50)22-52-26-12-10-24(11-13-26)6-4-17-46-32-27(20-39-46)33-40-31(28-8-5-19-51-28)43-47(33)34(35)41-32/h5,8,10-13,19-21H,2-4,6-7,9,14-18,22H2,1H3,(H2,35,41)(H,36,48)(H,37,49)(H,38,50)
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| InChIKey |
TYYMLDWFIXNBON-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: PT01279, Adenosine receptor A3