General Information of the Compound
| Compound ID |
CP0448234
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C25H32F3N9O4
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| Molecular Weight |
579.584
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(cc3)C(F)(F)F)nc12
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| InChI |
InChI=1S/C25H32F3N9O4/c1-2-30-22(40)19-17(38)18(39)23(41-19)37-13-32-16-20(29)33-24(34-21(16)37)31-7-8-35-9-11-36(12-10-35)15-5-3-14(4-6-15)25(26,27)28/h3-6,13,17-19,23,38-39H,2,7-12H2,1H3,(H,30,40)(H3,29,31,33,34)/t17-,18+,19-,23+/m0/s1
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| InChIKey |
RKLFDOIAXZNEOW-QPXQOZNCSA-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