General Information of the Compound
| Compound ID |
CP0399650
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C30H33F3N8O5
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| Molecular Weight |
642.639
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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(OCc2ccc(cc2)C(F)(F)F)cc1
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| InChI |
InChI=1S/C30H33F3N8O5/c1-2-35-27(44)24-22(42)23(43)28(46-24)41-16-36-21-25(34)37-29(38-26(21)41)40-13-11-39(12-14-40)19-7-9-20(10-8-19)45-15-17-3-5-18(6-4-17)30(31,32)33/h3-10,16,22-24,28,42-43H,2,11-15H2,1H3,(H,35,44)(H2,34,37,38)/t22-,23+,24-,28+/m0/s1
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| InChIKey |
FKJZJHHCFXKNFO-NLJXWPIHSA-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