General Information of the Compound
| Compound ID |
CP0529957
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-2-(2-pyridin-3-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C27H26N6O4
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| Molecular Weight |
498.543
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| Canonical SMILES |
COc1cc(CCNc2nc(nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)C#Cc2cccnc2)ccc1O
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| InChI |
InChI=1S/C27H26N6O4/c1-37-20-11-15(4-6-19(20)34)8-10-29-26-22-27(32-21(31-26)7-5-16-3-2-9-28-13-16)33(14-30-22)23-17-12-18(17)24(35)25(23)36/h2-4,6,9,11,13-14,17-18,23-25,34-36H,8,10,12H2,1H3,(H,29,31,32)/t17-,18+,23+,24+,25-/m0/s1
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| InChIKey |
KXXPXXBZSQVHKJ-LJWFOBJUSA-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