General Information of the Compound
| Compound ID |
CP0389136
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| Compound Name |
N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-4-[3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]benzamide
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| Structure |
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| Formula |
C34H35F3N6O5S
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| Molecular Weight |
696.752
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sccc3-c3cccc(c3)C(F)(F)F)ncnc12
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| InChI |
InChI=1S/C34H35F3N6O5S/c35-34(36,37)23-7-5-6-22(16-23)24-12-15-49-29(24)20-8-10-21(11-9-20)32(47)39-14-4-2-1-3-13-38-30-26-31(41-18-40-30)43(19-42-26)33-28(46)27(45)25(17-44)48-33/h5-12,15-16,18-19,25,27-28,33,44-46H,1-4,13-14,17H2,(H,39,47)(H,38,40,41)/t25-,27-,28-,33-/m1/s1
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| InChIKey |
TYWKEAGMNBCENW-IXXGIDSLSA-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