General Information of the Compound
| Compound ID |
CP0399755
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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-[(4-methylphenyl)methyl]piperidin-4-yl]urea
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| Structure |
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| Formula |
C25H27N9O2
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| Molecular Weight |
485.552
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| Canonical SMILES |
Cc1ccc(CN2CCC(CC2)NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C25H27N9O2/c1-16-5-7-17(8-6-16)14-33-11-9-18(10-12-33)26-25(35)29-24-28-21-19(15-32(2)30-21)23-27-22(31-34(23)24)20-4-3-13-36-20/h3-8,13,15,18H,9-12,14H2,1-2H3,(H2,26,28,29,30,35)
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| InChIKey |
NQINUBQIGLPLLI-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