General Information of the Compound
| Compound ID |
CP0377279
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C32H26ClN5O2
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| Molecular Weight |
548.046
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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#Cc1ccc(cc1)-c1ccccc1
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| InChI |
InChI=1S/C32H26ClN5O2/c33-23-8-4-5-20(15-23)17-34-31-27-32(38(18-35-27)28-24-16-25(24)29(39)30(28)40)37-26(36-31)14-11-19-9-12-22(13-10-19)21-6-2-1-3-7-21/h1-10,12-13,15,18,24-25,28-30,39-40H,16-17H2,(H,34,36,37)/t24-,25+,28+,29+,30-/m0/s1
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| InChIKey |
IHHSUJKYJJRZKL-FZNLZUNPSA-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: PT05020, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3