General Information of the Compound
| Compound ID |
CP0408494
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| Compound Name |
3-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
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| Structure |
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| Formula |
C41H40F3N7O6S
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| Molecular Weight |
815.875
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-15-9-12-24(19-27)29-30(32(53)23-10-4-3-5-11-23)36(45)58-35(29)25-13-8-14-26(18-25)39(56)47-17-7-2-1-6-16-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-15,18-19,21-22,28,33-34,40,52,54-55H,1-2,6-7,16-17,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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| InChIKey |
KMONYHYNVWVKIZ-IYRWRCLLSA-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