General Information of the Compound
| Compound ID |
CP0418028
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| Compound Name |
(1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-(adamantyl)-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 |
C38H44ClN9O3
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| Molecular Weight |
710.283
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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(nn1)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C38H44ClN9O3/c1-40-36(51)38-18-28(38)31(32(49)33(38)50)47-21-42-30-34(41-19-22-7-6-8-26(39)14-22)43-29(44-35(30)47)10-5-3-2-4-9-27-20-48(46-45-27)37-15-23-11-24(16-37)13-25(12-23)17-37/h6-8,14,20-21,23-25,28,31-33,49-50H,2-4,9,11-13,15-19H2,1H3,(H,40,51)(H,41,43,44)/t23?,24?,25?,28-,31-,32+,33+,37?,38+/m1/s1
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| InChIKey |
IMOUNXQRZGLBSG-DYHDFLJKSA-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