General Information of the Compound
| Compound ID |
CP0390094
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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-phenylurea
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| Structure |
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| Formula |
C20H15BrN8O
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| Molecular Weight |
463.299
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| Canonical SMILES |
Cn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccc(Br)cc1
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| InChI |
InChI=1S/C20H15BrN8O/c1-28-11-15-17(26-28)24-19(25-20(30)22-14-5-3-2-4-6-14)29-18(15)23-16(27-29)12-7-9-13(21)10-8-12/h2-11H,1H3,(H2,22,24,25,26,30)
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| InChIKey |
IANWPTGPFXUVHR-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