General Information of the Compound
| Compound ID |
CP0529956
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[2-(3-fluorophenyl)ethylamino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C27H24FN5O2
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| Molecular Weight |
469.52
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3cccc(F)c3)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C27H24FN5O2/c28-18-8-4-7-17(13-18)11-12-29-26-22-27(32-21(31-26)10-9-16-5-2-1-3-6-16)33(15-30-22)23-19-14-20(19)24(34)25(23)35/h1-8,13,15,19-20,23-25,34-35H,11-12,14H2,(H,29,31,32)/t19-,20+,23+,24+,25-/m0/s1
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| InChIKey |
MZFRRFIKWVFNDO-IRYUZJHDSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3