General Information of the Compound
| Compound ID |
CP0475949
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-amino-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C21H20N6O3
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| Molecular Weight |
404.43
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C21H20N6O3/c1-23-20(30)21-9-12(21)15(16(28)17(21)29)27-10-24-14-18(22)25-13(26-19(14)27)8-7-11-5-3-2-4-6-11/h2-6,10,12,15-17,28-29H,9H2,1H3,(H,23,30)(H2,22,25,26)/t12-,15-,16+,17+,21+/m1/s1
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| InChIKey |
KGGCZDIZKJMFPX-MXKWNSRKSA-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: PT01279, Adenosine receptor A3