General Information of the Compound
| Compound ID |
CP0371803
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| Compound Name |
(1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-(4-aminobutyl)-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 |
C32H39ClN10O3
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| Molecular Weight |
647.184
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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(CCCCN)nn1
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| InChI |
InChI=1S/C32H39ClN10O3/c1-35-31(46)32-16-23(32)26(27(44)28(32)45)43-19-37-25-29(36-17-20-9-8-10-21(33)15-20)38-24(39-30(25)43)12-5-3-2-4-11-22-18-42(41-40-22)14-7-6-13-34/h8-10,15,18-19,23,26-28,44-45H,2-4,6-7,11,13-14,16-17,34H2,1H3,(H,35,46)(H,36,38,39)/t23-,26-,27+,28+,32+/m1/s1
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| InChIKey |
YBWBPVDIYJGYAO-IDFWRWHYSA-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