General Information of the Compound
| Compound ID |
CP0486047
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| Compound Name |
1-(4-methoxyphenyl)-3-[11-methyl-4-(4-phenylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
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| Structure |
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| Formula |
C27H22N8O2
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| Molecular Weight |
490.527
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| Canonical SMILES |
COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccc(cc2)-c2ccccc2)cc1
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| InChI |
InChI=1S/C27H22N8O2/c1-34-16-22-24(32-34)30-26(31-27(36)28-20-12-14-21(37-2)15-13-20)35-25(22)29-23(33-35)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16H,1-2H3,(H2,28,30,31,32,36)
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| InChIKey |
LDEYXGQBPXBMAV-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