General Information of the Compound
| Compound ID |
CP0546140
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| Compound Name |
[2-amino-5-[4-[1-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
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| Structure |
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| Formula |
C42H40F3N9O5S
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| Molecular Weight |
839.901
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1
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| InChI |
InChI=1S/C42H40F3N9O5S/c43-42(44,45)28-12-8-11-27(19-28)31-32(34(56)25-9-4-3-5-10-25)38(46)60-37(31)26-15-13-24(14-16-26)29-20-53(52-51-29)18-7-2-1-6-17-47-39-33-40(49-22-48-39)54(23-50-33)41-36(58)35(57)30(21-55)59-41/h3-5,8-16,19-20,22-23,30,35-36,41,55,57-58H,1-2,6-7,17-18,21,46H2,(H,47,48,49)/t30-,35-,36-,41-/m1/s1
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| InChIKey |
RFQBQUGNAHLERP-FYAOQCJLSA-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