General Information of the Compound
| Compound ID |
CP0414843
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| Compound Name |
4-(furan-2-yl)-11-methyl-N-(4-phenylbutan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
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| Structure |
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| Formula |
C21H21N7O
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| Molecular Weight |
387.447
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| Canonical SMILES |
CC(CCc1ccccc1)Nc1nc2nn(C)cc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C21H21N7O/c1-14(10-11-15-7-4-3-5-8-15)22-21-24-18-16(13-27(2)25-18)20-23-19(26-28(20)21)17-9-6-12-29-17/h3-9,12-14H,10-11H2,1-2H3,(H,22,24,25)
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| InChIKey |
VAHWESGSDSLQQO-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