General Information of the Compound
| Compound ID |
CP0387990
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| Compound Name |
1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
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| Structure |
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| Formula |
C28H25N7O3
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| Molecular Weight |
507.554
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| Canonical SMILES |
COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C28H25N7O3/c1-37-21-13-11-20(12-14-21)29-28(36)32-27-30-23-18-34(15-5-9-19-7-3-2-4-8-19)17-22(23)26-31-25(33-35(26)27)24-10-6-16-38-24/h2-4,6-8,10-14,16-18H,5,9,15H2,1H3,(H2,29,30,32,36)
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| InChIKey |
ZMRKZXCDAWJGSF-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