General Information of the Compound
| Compound ID |
CP0383009
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| Compound Name |
methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-2-yl)sulfanylmethyl]benzoate
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| Structure |
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| Formula |
C20H14N4O2S2
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| Molecular Weight |
406.492
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| Canonical SMILES |
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
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| InChI |
InChI=1S/C20H14N4O2S2/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
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| InChIKey |
LLFDKESQGBJKPL-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