General Information of the Compound
| Compound ID |
CP0452795
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(3-phenylpropoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C31H38N8O5
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| Molecular Weight |
602.696
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1
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| InChI |
InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1
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| InChIKey |
GDLSEFIWYFWPFI-YRIIQKNPSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3