General Information of the Compound
| Compound ID |
CP0470973
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)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 |
C26H24ClN5O4S
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| Molecular Weight |
538.029
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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#Cc2ccc(Cl)s2)ccc1O
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| InChI |
InChI=1S/C26H24ClN5O4S/c1-36-18-10-13(2-5-17(18)33)8-9-28-25-21-26(31-20(30-25)7-4-14-3-6-19(27)37-14)32(12-29-21)22-15-11-16(15)23(34)24(22)35/h2-3,5-6,10,12,15-16,22-24,33-35H,8-9,11H2,1H3,(H,28,30,31)/t15-,16+,22+,23+,24-/m0/s1
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| InChIKey |
YLLYWESWXSAFKQ-ZIEHKDSXSA-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