General Information of the Compound
| Compound ID |
CP0428651
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| Compound Name |
1-[4-(furan-2-yl)-11-(2-phenylethyl)-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 |
C27H23N7O3
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| Molecular Weight |
493.527
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| Canonical SMILES |
COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C27H23N7O3/c1-36-20-11-9-19(10-12-20)28-27(35)31-26-29-22-17-33(14-13-18-6-3-2-4-7-18)16-21(22)25-30-24(32-34(25)26)23-8-5-15-37-23/h2-12,15-17H,13-14H2,1H3,(H2,28,29,31,35)
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| InChIKey |
OGKVNXXLANFINB-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