General Information of the Compound
| Compound ID |
CP0468299
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| Compound Name |
1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[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 |
C21H17BrN8O2
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| Molecular Weight |
493.325
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| Canonical SMILES |
COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccc(Br)cc2)cc1
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| InChI |
InChI=1S/C21H17BrN8O2/c1-29-11-16-18(27-29)25-20(26-21(31)23-14-7-9-15(32-2)10-8-14)30-19(16)24-17(28-30)12-3-5-13(22)6-4-12/h3-11H,1-2H3,(H2,23,25,26,27,31)
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| InChIKey |
JRNKRQYSMCFYPU-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