General Information of the Compound
| Compound ID |
CP0430141
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| Compound Name |
5-[(3-Chlorobenzyl)carbonyl]amino-8-(2-phenylethyl)-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine
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| Structure |
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| Formula |
C26H20ClN7O2
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| Molecular Weight |
497.946
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| Canonical SMILES |
Clc1cccc(CC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(nn23)-c2ccco2)c1
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| InChI |
InChI=1S/C26H20ClN7O2/c27-19-9-4-8-18(14-19)15-22(35)28-26-30-23-20(16-33(31-23)12-11-17-6-2-1-3-7-17)25-29-24(32-34(25)26)21-10-5-13-36-21/h1-10,13-14,16H,11-12,15H2,(H,28,30,31,35)
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| InChIKey |
NTKJQGBWJRLWPG-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