General Information of the Compound
| Compound ID |
CP0533723
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| Compound Name |
methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate
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| Structure |
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| Formula |
C25H20N4O3S
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| Molecular Weight |
456.527
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| Canonical SMILES |
COC(=O)\C=C\c1cc(C)cc(c1)-c1nc(NC(=O)c2cccnc2)sc1-c1ccncc1
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| InChI |
InChI=1S/C25H20N4O3S/c1-16-12-17(5-6-21(30)32-2)14-20(13-16)22-23(18-7-10-26-11-8-18)33-25(28-22)29-24(31)19-4-3-9-27-15-19/h3-15H,1-2H3,(H,28,29,31)/b6-5+
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| InChIKey |
OCCHSWRJEGGMLV-AATRIKPKSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3