General Information of the Compound
| Compound ID |
CP0371804
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| Compound Name |
(1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-(1-(4-fluoro-3-nitrophenyl)-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 |
C34H33ClN10O5
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| Molecular Weight |
697.156
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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)-c1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C34H33ClN10O5/c1-36-33(48)34-16-25(34)28(29(46)30(34)47)43-19-38-27-31(37-17-20-8-6-9-21(35)14-20)39-26(40-32(27)43)13-5-3-2-4-10-22-18-44(42-41-22)23-11-7-12-24(15-23)45(49)50/h6-9,11-12,14-15,18-19,25,28-30,46-47H,2-4,10,16-17H2,1H3,(H,36,48)(H,37,39,40)/t25-,28-,29+,30+,34+/m1/s1
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| InChIKey |
VUMUJRMOLVNSCZ-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