General Information of the Compound
| Compound ID |
CP0423646
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C26H22ClN5O2
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| Molecular Weight |
471.948
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C26H22ClN5O2/c27-17-8-4-7-16(11-17)13-28-25-21-26(31-20(30-25)10-9-15-5-2-1-3-6-15)32(14-29-21)22-18-12-19(18)23(33)24(22)34/h1-8,11,14,18-19,22-24,33-34H,12-13H2,(H,28,30,31)/t18-,19+,22+,23+,24-/m0/s1
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| InChIKey |
VWOHRLFZGZDIDJ-CQRLQNNPSA-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