General Information of the Compound
| Compound ID |
CP0909107
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| Compound Name |
(1R,2R,3S,4R,5S)-1-methyl-4-(6-(phenethylamino)-2-(phenylethynyl)-9H-purin-9-yl)bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C28H27N5O2
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| Molecular Weight |
465.557
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| Canonical SMILES |
C[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
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| InChI |
InChI=1S/C28H27N5O2/c1-28-16-20(28)23(24(34)25(28)35)33-17-30-22-26(29-15-14-19-10-6-3-7-11-19)31-21(32-27(22)33)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,34-35H,14-16H2,1H3,(H,29,31,32)/t20-,23-,24+,25+,28-/m1/s1
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| InChIKey |
JLDGDSNQAUZZKE-NGWPRWDKSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01026, Sodium-dependent noradrenaline transporter