General Information of the Compound
| Compound ID |
CP0851743
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| Compound Name |
(E)-N-(4-(2-(4-(3-(5-Amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7yl)propyl)phenoxy)acetamido)butyl)-6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)hexanamide
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| Structure |
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| Formula |
C54H55BF2N12O6S
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| Molecular Weight |
1048.987
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| Canonical SMILES |
Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12
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| InChI |
InChI=1S/C54H55BF2N12O6S/c56-55(57)67-39(19-20-40(67)33-41-21-26-45(68(41)55)47-11-8-32-76-47)18-13-38-16-24-43(25-17-38)75-35-49(71)60-27-3-1-2-12-48(70)59-28-4-5-29-61-50(72)36-74-42-22-14-37(15-23-42)9-6-30-66-52-44(34-62-66)53-63-51(46-10-7-31-73-46)65-69(53)54(58)64-52/h7-8,10-11,13-26,31-34H,1-6,9,12,27-30,35-36H2,(H2,58,64)(H,59,70)(H,60,71)(H,61,72)/b18-13+
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| InChIKey |
HBQGBAGFDWWJPZ-QGOAFFKASA-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: PT00862, Adenosine receptor A2a
Protein ID: PT06256, Adenosine receptor A2a