General Information of the Compound
| Compound ID |
CP0436054
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| Compound Name |
1-[4-(furan-2-yl)-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-(1-propylpiperidin-4-yl)urea
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| Structure |
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| Formula |
C20H25N9O2
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| Molecular Weight |
423.481
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| Canonical SMILES |
CCCN1CCC(CC1)NC(=O)Nc1nc2nn(C)cc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C20H25N9O2/c1-3-8-28-9-6-13(7-10-28)21-20(30)24-19-23-16-14(12-27(2)25-16)18-22-17(26-29(18)19)15-5-4-11-31-15/h4-5,11-13H,3,6-10H2,1-2H3,(H2,21,23,24,25,30)
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| InChIKey |
AOPPYLPJMVDJIR-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