General Information of the Compound
| Compound ID |
CP0501472
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| Compound Name |
(1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-2-(1,7-octadiynyl)-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 |
C28H29ClN6O3
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| Molecular Weight |
533.032
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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#CCCCCC#C
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| InChI |
InChI=1S/C28H29ClN6O3/c1-3-4-5-6-7-8-12-20-33-25(31-15-17-10-9-11-18(29)13-17)21-26(34-20)35(16-32-21)22-19-14-28(19,27(38)30-2)24(37)23(22)36/h1,9-11,13,16,19,22-24,36-37H,4-7,14-15H2,2H3,(H,30,38)(H,31,33,34)/t19-,22-,23+,24+,28+/m1/s1
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| InChIKey |
VPFDYFVHIDPXMF-WANRRHMFSA-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