General Information of the Compound
| Compound ID |
CP0534879
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| Compound Name |
1-N-[3-[8-(1-adamantyl)-2,6-dioxo-1-propyl-7H-purin-3-yl]propyl]-4-N-[2-[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]ethyl]benzene-1,4-dicarboxamide
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| Structure |
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| Formula |
C63H72BF2N11O8S
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| Molecular Weight |
1192.213
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| Canonical SMILES |
CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C63H72BF2N11O8S/c1-2-30-75-60(83)56-57(73-61(72-56)63-37-42-33-43(38-63)35-44(34-42)39-63)74(62(75)84)31-7-26-70-58(81)45-13-15-46(16-14-45)59(82)71-29-28-69-54(79)24-27-68-53(78)9-4-3-5-25-67-55(80)40-85-50-21-11-41(12-22-50)10-17-47-18-19-48-36-49-20-23-51(52-8-6-32-86-52)77(49)64(65,66)76(47)48/h6,8,10-23,32,36,42-44H,2-5,7,9,24-31,33-35,37-40H2,1H3,(H,67,80)(H,68,78)(H,69,79)(H,70,81)(H,71,82)(H,72,73)/b17-10+
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| InChIKey |
FITGZTYFRGZHAG-LICLKQGHSA-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
Cell-based Assay
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3