General Information of the Compound
| Compound ID |
CP0514625
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| Compound Name |
ethyl 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzoate
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| Structure |
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| Formula |
C21H19N7O3
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| Molecular Weight |
417.429
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| Canonical SMILES |
CCOC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
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| InChI |
InChI=1S/C21H19N7O3/c1-2-30-20(29)14-7-5-13(6-8-14)9-10-27-18-15(12-23-27)19-24-17(16-4-3-11-31-16)26-28(19)21(22)25-18/h3-8,11-12H,2,9-10H2,1H3,(H2,22,25)
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| InChIKey |
KYOMRUOJDCTMFN-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3