General Information of the Compound
| Compound ID |
CP0546135
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| Compound Name |
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]ethyl]benzamide
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| Structure |
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| Formula |
C45H40F3N7O6S
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| Molecular Weight |
863.919
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCc1ccc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
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| InChI |
InChI=1S/C45H40F3N7O6S/c46-45(47,48)31-8-4-7-30(21-31)33-34(36(57)27-5-2-1-3-6-27)40(49)62-39(33)28-13-15-29(16-14-28)43(60)51-20-18-26-11-9-25(10-12-26)17-19-50-41-35-42(53-23-52-41)55(24-54-35)44-38(59)37(58)32(22-56)61-44/h1-16,21,23-24,32,37-38,44,56,58-59H,17-20,22,49H2,(H,51,60)(H,50,52,53)/t32-,37-,38-,44-/m1/s1
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| InChIKey |
HBTYNJANUCODBD-LJJXTENRSA-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