General Information of the Compound
| Compound ID |
CP0401530
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| Compound Name |
2-(4-chlorophenoxy)-N-(2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)acetamide
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| Structure |
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| Formula |
C27H22ClN7O3
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| Molecular Weight |
527.972
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| Canonical SMILES |
Clc1ccc(OCC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C27H22ClN7O3/c28-19-10-12-20(13-11-19)38-17-23(36)29-27-31-24-21(26-30-25(33-35(26)27)22-9-5-15-37-22)16-34(32-24)14-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-13,15-16H,4,8,14,17H2,(H,29,31,32,36)
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| InChIKey |
GJKDVRRUKCQKHE-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: PT01278, Adenosine receptor A2b