General Information of the Compound
| Compound ID |
CP0418019
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(2-fluorophenyl)ethynyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C28H26FN5O4
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| Molecular Weight |
515.545
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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#Cc2ccccc2F)ccc1O
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| InChI |
InChI=1S/C28H26FN5O4/c1-38-21-12-15(6-8-20(21)35)10-11-30-27-23-28(33-22(32-27)9-7-16-4-2-3-5-19(16)29)34(14-31-23)24-17-13-18(17)25(36)26(24)37/h2-6,8,12,14,17-18,24-26,35-37H,10-11,13H2,1H3,(H,30,32,33)/t17-,18+,24+,25+,26-/m0/s1
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| InChIKey |
LBETYHWTGGCABN-DZBNJKESSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3