General Information of the Compound
| Compound ID |
CP0398514
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| Compound Name |
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridazin-3-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C20H20N8O3
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| Molecular Weight |
420.433
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccnn1
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| InChI |
InChI=1S/C20H20N8O3/c1-21-17-13-18(26-12(25-17)6-5-10-4-3-7-24-27-10)28(9-23-13)14-11-8-20(11,19(31)22-2)16(30)15(14)29/h3-4,7,9,11,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1
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| InChIKey |
QIJZMJJFFOZRHF-NQWXTVAOSA-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