General Information of the Compound
| Compound ID |
CP0551694
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Formula |
C21H20FN5O3S
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| Molecular Weight |
441.488
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)cc(nc12)C#Cc1ccc(F)s1
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| InChI |
InChI=1S/C21H20FN5O3S/c1-23-13-7-10(3-4-11-5-6-14(22)31-11)26-19-15(13)25-9-27(19)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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| InChIKey |
CHVINIPOZHZOAS-NEWQXWLQSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3