General Information of the Compound
| Compound ID |
CP0463666
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| Compound Name |
3-[[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanylmethyl]benzoic acid
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| Structure |
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| Formula |
C19H12N4O3S
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| Molecular Weight |
376.397
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| Canonical SMILES |
Nc1nc(SCc2cccc(c2)C(O)=O)c(C#N)c(-c2ccco2)c1C#N
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| InChI |
InChI=1S/C19H12N4O3S/c20-8-13-16(15-5-2-6-26-15)14(9-21)18(23-17(13)22)27-10-11-3-1-4-12(7-11)19(24)25/h1-7H,10H2,(H2,22,23)(H,24,25)
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| InChIKey |
NXBXTZDBNPJDJD-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