General Information of the Compound
| Compound ID |
CP0371801
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| Compound Name |
(1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-(4-acetamidobutyl)-1H-1,2,3-triazol-4-yl)hex-1-ynyl)-9H-purin-9-yl)-2',3'-dihydroxybicyclo[3.1.0]hexane-1'-carboxylic acid N-methylamide
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| Structure |
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| Formula |
C34H41ClN10O4
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| Molecular Weight |
689.221
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCNC(C)=O)nn1
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| InChI |
InChI=1S/C34H41ClN10O4/c1-21(46)37-14-7-8-15-44-19-24(42-43-44)12-5-3-4-6-13-26-40-31(38-18-22-10-9-11-23(35)16-22)27-32(41-26)45(20-39-27)28-25-17-34(25,33(49)36-2)30(48)29(28)47/h9-11,16,19-20,25,28-30,47-48H,3-5,7-8,12,14-15,17-18H2,1-2H3,(H,36,49)(H,37,46)(H,38,40,41)/t25-,28-,29+,30+,34+/m1/s1
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| InChIKey |
PPBMRSLAXYHEGD-HDFRBTCWSA-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