General Information of the Compound
| Compound ID |
CP0460451
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| Compound Name |
N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-methoxyphenyl)acetamide
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| Structure |
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| Formula |
C21H19N7O3S
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| Molecular Weight |
449.496
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| Canonical SMILES |
COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C21H19N7O3S/c1-27-20(32-3)16-18(25-27)24-21(22-15(29)11-12-6-8-13(30-2)9-7-12)28-19(16)23-17(26-28)14-5-4-10-31-14/h4-10H,11H2,1-3H3,(H,22,24,25,29)
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| InChIKey |
BUPXLNFYXPSBGC-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