General Information of the Compound
| Compound ID |
CP0464128
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| Compound Name |
N-[10-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)decyl]-2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]acetamide
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| Structure |
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| Formula |
C39H50BF2N7O4
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| Molecular Weight |
729.682
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCCCCCCCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1
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| InChI |
InChI=1S/C39H50BF2N7O4/c1-6-21-47-38(51)33-37(46-39(47)52)45-36(44-33)29-16-18-30(19-17-29)53-24-32(50)43-20-14-12-10-8-7-9-11-13-15-31-34-25(2)22-27(4)48(34)40(41,42)49-28(5)23-26(3)35(31)49/h16-19,22-23H,6-15,20-21,24H2,1-5H3,(H,43,50)(H,44,45)(H,46,52)
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| InChIKey |
QMGSMXCZSJOBTO-UHFFFAOYSA-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