General Information of the Compound
| Compound ID |
CP0202457
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| Compound Name |
(1S,2R,3S,4R,5S)-4-(6-(3-(3-hydroxyprop-1-ynyl)benzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C23H23ClN6O4
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| Molecular Weight |
482.928
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| Canonical SMILES |
CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(c3)C#CCO)nc(Cl)nc12
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| InChI |
InChI=1S/C23H23ClN6O4/c1-25-21(34)23-9-14(23)16(17(32)18(23)33)30-11-27-15-19(28-22(24)29-20(15)30)26-10-13-5-2-4-12(8-13)6-3-7-31/h2,4-5,8,11,14,16-18,31-33H,7,9-10H2,1H3,(H,25,34)(H,26,28,29)/t14-,16-,17+,18+,23-/m1/s1
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| InChIKey |
INPIRGBAZWMHDG-LIGBSTKKSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT01827, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3