General Information of the Compound
| Compound ID |
CP0453036
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| Compound Name |
2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetic acid
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| Structure |
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| Formula |
C22H19N7O3
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| Molecular Weight |
429.44
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| Canonical SMILES |
Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccc(OCC(O)=O)cc1
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| InChI |
InChI=1S/C22H19N7O3/c23-22-26-20-17(12-24-28(20)11-10-14-4-2-1-3-5-14)21-25-19(27-29(21)22)15-6-8-16(9-7-15)32-13-18(30)31/h1-9,12H,10-11,13H2,(H2,23,26)(H,30,31)
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| InChIKey |
GWKPSJVVEIUIBY-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