General Information of the Compound
| Compound ID |
CP0514926
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| Compound Name |
2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
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| Structure |
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| Formula |
C21H18N6OS
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| Molecular Weight |
402.483
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| Canonical SMILES |
Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccc(OCC3CC3)cc2)c1C#N
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| InChI |
InChI=1S/C21H18N6OS/c22-9-16-19(14-3-5-15(6-4-14)28-11-13-1-2-13)17(10-23)21(27-20(16)24)29-12-18-25-7-8-26-18/h3-8,13H,1-2,11-12H2,(H2,24,27)(H,25,26)
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| InChIKey |
SEHVZOJKPYLYHJ-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