General Information of the Compound
| Compound ID |
CP0430159
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| Compound Name |
5-[(2,6-Dichlorobenzyl)carbonyl]amino-8-(2-phenylpropyl)-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 |
C27H21Cl2N7O2
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| Molecular Weight |
546.418
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| Canonical SMILES |
Clc1cccc(Cl)c1CC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C27H21Cl2N7O2/c28-20-10-4-11-21(29)18(20)15-23(37)30-27-32-24-19(26-31-25(34-36(26)27)22-12-6-14-38-22)16-35(33-24)13-5-9-17-7-2-1-3-8-17/h1-4,6-8,10-12,14,16H,5,9,13,15H2,(H,30,32,33,37)
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| InChIKey |
SZEMNKQDKREGQR-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