General Information of the Compound
| Compound ID |
CP0394585
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| Compound Name |
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[5-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentyl]benzamide
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| Structure |
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| Formula |
C40H38F3N7O6S
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| Molecular Weight |
801.848
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C40H38F3N7O6S/c41-40(42,43)26-11-7-10-25(18-26)28-29(31(52)22-8-3-1-4-9-22)35(44)57-34(28)23-12-14-24(15-13-23)38(55)46-17-6-2-5-16-45-36-30-37(48-20-47-36)50(21-49-30)39-33(54)32(53)27(19-51)56-39/h1,3-4,7-15,18,20-21,27,32-33,39,51,53-54H,2,5-6,16-17,19,44H2,(H,46,55)(H,45,47,48)/t27-,32-,33-,39-/m1/s1
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| InChIKey |
HYJFZTMSAYHUCD-VNXSDAFKSA-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