General Information of the Compound
| Compound ID |
CP0358468
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C22H20F2N6O3
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| Molecular Weight |
454.437
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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#Cc1ccc(F)c(F)c1
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| InChI |
InChI=1S/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/m1/s1
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| InChIKey |
COVMIZBBIXKPJU-FJHPWZMNSA-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
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter