General Information of the Compound
| Compound ID |
CP0388884
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| Compound Name |
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C19H20N8O3
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| Molecular Weight |
408.422
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cc[nH]n1
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| InChI |
InChI=1S/C19H20N8O3/c1-20-16-12-17(25-11(24-16)4-3-9-5-6-23-26-9)27(8-22-12)13-10-7-19(10,18(30)21-2)15(29)14(13)28/h5-6,8,10,13-15,28-29H,7H2,1-2H3,(H,21,30)(H,23,26)(H,20,24,25)/t10-,13-,14+,15+,19+/m1/s1
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| InChIKey |
GPDSFKFBRYBOOH-DRYZDSLUSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3