General Information of the Compound
| Compound ID |
CP0069838
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| Compound Name |
(4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester
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| Synonyms |
ATL-618
264622-58-4
A2B adenosine receptor antagonists (oral, asthma/diabetes), Adenosine Therapeutics
A2B adenosine receptor antagonists (oral, asthma/diabetes), Clinical Data
A2B adenosine receptor antagonists, Adenosine/Ortho-McNeil
AC1O7G54
AKOS024457276
AKOS027427086
AOB5542
ATL-844
ATL-GW-22
ATL-GW-8
BDBM50086170
CHEBI:93269
CHEMBL273807
CTK8E7916
DTXSID80424967
EX-3306
GTPL449
GTPL453
HMS2230A06
HMS3268F13
HMS3373J21
Lopac-M-6316
Lopac0_000729
MLS002153324
MRS 1754
MRS-1754
MRS1754
MolPort-023-276-567
N-(4-Cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
NCGC00015689-01
SCHEMBL1222380
ZINC4475274
[3H]-MRS1754
[3H]MRS1754
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| Structure |
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| Formula |
C26H26N6O4
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| Molecular Weight |
486.532
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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| InChIKey |
AJBBEYXFRYFVNM-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: PT05020, Adenosine receptor A1
Protein ID: PT01717, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT06256, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Protein ID: PT04823, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3
Clinical Information about the Compound