General Information of the Compound
| Compound ID |
CP0534878
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| Compound Name |
N-[2-[3-[3-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]propanoylamino]propanoylamino]ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octane-1-carboxamide
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| Structure |
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| Formula |
C57H70BF2N11O8S
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| Molecular Weight |
1118.131
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1
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| InChI |
InChI=1S/C57H70BF2N11O8S/c1-3-34-68-51-50(52(76)69(35-4-2)55(68)78)66-53(67-51)56-23-26-57(27-24-56,28-25-56)54(77)65-33-32-64-48(74)22-31-63-47(73)21-30-62-46(72)10-6-5-7-29-61-49(75)38-79-43-18-12-39(13-19-43)11-14-40-15-16-41-37-42-17-20-44(45-9-8-36-80-45)71(42)58(59,60)70(40)41/h8-9,11-20,36-37H,3-7,10,21-35,38H2,1-2H3,(H,61,75)(H,62,72)(H,63,73)(H,64,74)(H,65,77)(H,66,67)/b14-11+
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| InChIKey |
FKNRJXJOVAUZEB-SDNWHVSQSA-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