General Information of the Compound
| Compound ID |
CP0053428
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| Compound Name |
1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
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| Synonyms |
MRE 3008-F20
252979-43-4
3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexaazatricyclo[7300^{2,6}]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1-(4-methoxyphenyl)urea
AKOS024457944
BDBM85618
CHEMBL302765
CJRNHKSLHHWUAB-UHFFFAOYSA-N
GTPL459
GTPL477
J1251181G
KB-274663
L000411
MCP-NECA
MRE 3008-F20
MRE 3008F20
MRE-3008F-20
MolPort-023-277-046
N-[2-(2-Furanyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N'-(4-methoxyphenyl)urea
NCGC00378820-01
SCHEMBL958405
ZINC602413
[3H]MRE 3008F20
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| Structure |
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| Formula |
C21H20N8O3
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| Molecular Weight |
432.444
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| Canonical SMILES |
CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(OC)cc1)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
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| InChIKey |
CJRNHKSLHHWUAB-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
Cell-based Assay
Clinical Information about the Compound